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62072-82-6

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Basic Information
CAS No.: 62072-82-6
Name: 3-[N,N-Bis(methoxycarbonylethyl)]amino-4-methoxyacetanilide
Molecular Structure:
Molecular Structure of 62072-82-6 (3-[N,N-Bis(methoxycarbonylethyl)]amino-4-methoxyacetanilide)
Formula: C17H24N2O6
Molecular Weight: 352.38
Synonyms: Methyl N-[5-(acetylamino)-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-beta-alaninate;3-[N,N-Bis(methoxycarbonylethyl)]amino-4-methoxyacetanilide;
EINECS: 263-396-6
Density: 1.212 g/cm3
Boiling Point: 529 °C at 760 mmHg
Flash Point: 273.7 °C
PSA: 94.17000
LogP: 1.65920
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Specification

The 3-[N,N-Bis(methoxycarbonylethyl)]amino-4-methoxyacetanilide, with the CAS registry number 62072-82-6, is also known as Methyl N-[5-(acetylamino)-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-beta-alaninate. Its EINECS registry number is 263-396-6. This chemical's molecular formula is C17H24N2O6 and molecular weight is 352.38. What's more, its IUPAC name is 3-(5-Acetamido-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino)propanoate and systematic name is called Dimethyl 3,3'-{[5-(acetylamino)-2-methoxyphenyl]imino}dipropanoate.

Physical properties about 3-[N,N-Bis(methoxycarbonylethyl)]amino-4-methoxyacetanilide are: (1) ACD/LogP: 1.12; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.82; (4) ACD/LogD (pH 7.4): 1.12; (5) ACD/BCF (pH 5.5): 2.11; (6) ACD/BCF (pH 7.4): 4.15; (7) ACD/KOC (pH 5.5): 48.75; (8) ACD/KOC (pH 7.4): 96.03; (9) #H bond acceptors: 8; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 11; (12) Polar Surface Area: 85.38 Å2; (13) Index of Refraction: 1.552; (14) Molar Refractivity: 92.86 cm3; (15) Molar Volume: 290.5 cm3; (16) Surface Tension: 46.3 dyne/cm; (17) Density: 1.212 g/cm3; (18) Flash Point: 273.7 °C; (19) Enthalpy of Vaporization: 80.39 kJ/mol; (20) Boiling Point: 529 °C at 760 mmHg; (21) Vapour Pressure: 2.82E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OC
(2) InChI: InChI=1/C17H24N2O6/c1-12(20)18-13-5-6-15(23-2)14(11-13)19(9-7-16(21)24-3)10-8-17(22)25-4/h5-6,11H,7-10H2,1-4H3,(H,18,20)
(3) InChIKey: XUBDTGBUGMAAHD-UHFFFAOYAG