2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide

C27H29ClN2O4 — CID 55383431

IUPAC2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C27H29ClN2O4/c1-4-30(18-19-14-15-24(33-2)25(16-19)34-3)26(31)17-23(20-10-6-5-7-11-20)29-27(32)21-12-8-9-13-22(21)28/h5-16,23H,4,17-18H2,1-3H3,(H,29,32)
InChIKeyAOVUYIRUKJHBHW-UHFFFAOYSA-N
MW480.99 g/mol
LogP5.27
Rot. Bonds10

About 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide

2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 55383431) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID55383431
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C27H29ClN2O4/c1-4-30(18-19-14-15-24(33-2)25(16-19)34-3)26(31)17-23(20-10-6-5-7-11-20)29-27(32)21-12-8-9-13-22(21)28/h5-16,23H,4,17-18H2,1-3H3,(H,29,32)
InChIKeyAOVUYIRUKJHBHW-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
CID 166224732
2-chloro-N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]benzamide
CID 171987202
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 27876771
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
5-chloro-2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 24578784
N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 112794160
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
2-chloro-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 100766332
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide (CID 55383431) is 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is AOVUYIRUKJHBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-4-30(18-19-14-15-24(33-2)25(16-19)34-3)26(31)17-23(20-10-6-5-7-11-20)29-27(32)21-12-8-9-13-22(21)28/h5-16,23H,4,17-18H2,1-3H3,(H,29,32).
What are the key properties of 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide?
2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 480.99 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 55383431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).