chempirical

N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester

C16H22N2O5CAS 61038-96-8322.36 g/mol

Open in Covalent MOL file
OONOONHO
EsterTertiary amine

Properties

Molecular formula
C16H22N2O5
Molar mass
322.36 g/mol
Exact mass
322.1529 Da
logP
2.23Crippen estimate
Polar surface area
88.4 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8

Identifiers

CAS number
61038-96-8
SMILES
COC(=O)CCN(CCC(=O)OC)c1cccc(N=C(C)O)c1
InChIKey
SXJIGSGZTVVZEB-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N2O5/c1-12(19)17-13-5-4-6-14(11-13)18(9-7-15(20)22-2)10-8-16(21)23-3/h4-6,11H,7-10H2,1-3H3,(H,17,19)

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Names and synonyms

4 names
  • β-Alanine, N-[3-(acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester
  • m-Acetylamino-N,N-bis(β-methoxycarbonylethyl)aniline
  • m-Acetamido-N,N-bis[2-(methoxycarbonyl)ethyl]aniline
  • m-[Bis(β-carbomethoxyethyl)amino]acetanilide

Work with N-[3-(Acetylamino)phenyl]-N-(3-methoxy-3-oxopropyl)-β-alanine methyl ester

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Similar compounds

N-[3-[Bis(2-hydroxyethyl)amino]phenyl]acetamide92-02-462 % similar N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester53733-94-158 % similar N-[3-(Diethylamino)phenyl]acetamide6375-46-857 % similar N-Ethyl-N-phenyl-β-alanine methyl ester21608-06-050 % similar N-(3-Chlorophenyl)acetamide588-07-845 % similar 3-Acetamidobenzoic acid587-48-444 % similar N-(3-Acetylphenyl)acetamide7463-31-244 % similar N-[3-(Methylthio)phenyl]acetamide2524-78-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,5-Diethyl N-(4-aminobenzoyl)-L-glutamate13726-52-8 Serotonin adipate16031-83-7 N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide27059-08-1 Ehida63245-28-3

Elsewhere

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