3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate

C20H21ClNO5- — CID 3434249

IUPAC3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
SMILESCCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)/p-1
InChIKeyMMCFYHQLVGGLGW-UHFFFAOYSA-M
MW390.84 g/mol
LogP2.75
Rot. Bonds9

About 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate

3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate (PubChem CID 3434249) has the molecular formula C20H21ClNO5- and a molecular weight of 390.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
PubChem CID3434249
Molecular FormulaC20H21ClNO5-
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
SMILESCCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)/p-1
InChIKeyMMCFYHQLVGGLGW-UHFFFAOYSA-M
XLogP2.75
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
(3S)-3-(4-chlorophenyl)-3-[(3-methoxybenzoyl)amino]propanoate
CID 6926091
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 6988874
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
(3S)-3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoate
CID 6937101
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-ethoxybenzamide
CID 110004555
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
(3S)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 6925782
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
CID 7057828
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate?
The IUPAC name of 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate (CID 3434249) is 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate is CCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate?
The InChIKey is MMCFYHQLVGGLGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)/p-1.
What are the key properties of 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate?
3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate has a molecular weight of 390.84 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate is sourced from PubChem (CID 3434249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).