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7401-51-6

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Basic Information
CAS No.: 7401-51-6
Name: pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate
Molecular Structure:
Molecular Structure of 7401-51-6 (pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate)
Formula: C20H33N3O3
Molecular Weight: 363.5
Synonyms: NSC 40033;Pentyl 4-(((diethylamino)acetyl)amino)-3,5-dimethylphenylcarbamate;pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate;
Density: 1.088 g/cm3
Boiling Point: 455 °C at 760 mmHg
Flash Point: 229 °C
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  • Carbanilic acid,4-[2-(diethylamino)acetamido]-3,5-dimethyl-, pentyl ester (7CI,8CI)

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    Carbanilic acid,4-[2-(diethylamino)acetamido]-3,5-dimethyl-, pentyl ester (7CI,8CI) Application:Organic Chemicals

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Specification

The Carbanilic acid,4-[2-(diethylamino)acetamido]-3,5-dimethyl-, pentyl ester (7CI,8CI), with the CAS registry number 7401-51-6, is also known as Pentyl 4-(((diethylamino)acetyl)amino)-3,5-dimethylphenylcarbamate. This chemical's molecular formula is C20H33N3O3 and molecular weight is 363.49. What's more, its systematic name is pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate.

Physical properties of Carbanilic acid,4-[2-(diethylamino)acetamido]-3,5-dimethyl-, pentyl ester (7CI,8CI) are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 51.35; (7)ACD/KOC (pH 5.5): 6.8; (8)ACD/KOC (pH 7.4): 340.75; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 106.97 cm3; (15)Molar Volume: 333.8 cm3; (16)Polarizability: 42.4×10-24 cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.088 g/cm3; (19)Flash Point: 229 °C; (20)Enthalpy of Vaporization: 71.47 kJ/mol; (21)Boiling Point: 455 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(Nc1c(cc(cc1C)NC(=O)OCCCCC)C)CN(CC)CC
(2)InChI: InChI=1/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13H,6-11,14H2,1-5H3,(H,21,25)(H,22,24)
(3)InChIKey: WBHKGSHDNSYCIF-UHFFFAOYAJ