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Propanamide,N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl-

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Name

Propanamide,N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl-

EINECS N/A
CAS No. 71195-58-9 Density 1.22 g/cm3
PSA 85.49000 LogP 1.32180
Solubility N/A Melting Point 140.8 °C
Formula C21H32N6O3 Boiling Point 511.8 °C at 760 mmHg
Molecular Weight 416.523 Flash Point 263.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 71195-58-9 (alfentanil) Hazard Symbols N/A
Synonyms

Afentanyl;Alfentanil;Alfentanyl;N-[1-[2-(4-Ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropionamide;Rapifen;

Article Data 2

Propanamide,N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl- Specification

The Propanamide,N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl-, with CAS registry number N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide. And the chemical formula of this chemical is C21H32N6O3.

Physical properties of Propanamide,N-[1-[2-(4-ethyl-4,5-dihydro-5-oxo-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenyl-: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 1.61; (6)ACD/BCF (pH 7.4): 16.95; (7)ACD/KOC (pH 5.5): 24.19; (8)ACD/KOC (pH 7.4): 254.26; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 81.05 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 116.68 cm3; (15)Molar Volume: 341.3 cm3; (16)Polarizability: 46.25×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 263.3 °C; (20)Enthalpy of Vaporization: 78.28 kJ/mol; (21)Boiling Point: 511.8 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(\N=N/N1CC)CCN3CCC(N(c2ccccc2)C(=O)CC)(CC3)COC
(2)InChI: InChI=1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
(3)InChIKey: IDBPHNDTYPBSNI-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
(5)Std. InChIKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N

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