2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide

C29H39ClN2O4 — CID 132621358

IUPAC2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C29H39ClN2O4/c1-4-25(29(34)31-24-9-7-8-10-24)32(20-22-11-15-23(30)16-12-22)28(33)18-14-21-13-17-26(35-5-2)27(19-21)36-6-3/h11-13,15-17,19,24-25H,4-10,14,18,20H2,1-3H3,(H,31,34)
InChIKeyDHQDKHITNNZTGL-UHFFFAOYSA-N
MW515.09 g/mol
LogP5.94
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132621358) has the molecular formula C29H39ClN2O4 and a molecular weight of 515.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132621358
Molecular FormulaC29H39ClN2O4
Molecular Weight515.09 g/mol
Exact Mass514.26
IUPAC Name2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C29H39ClN2O4/c1-4-25(29(34)31-24-9-7-8-10-24)32(20-22-11-15-23(30)16-12-22)28(33)18-14-21-13-17-26(35-5-2)27(19-21)36-6-3/h11-13,15-17,19,24-25H,4-10,14,18,20H2,1-3H3,(H,31,34)
InChIKeyDHQDKHITNNZTGL-UHFFFAOYSA-N
XLogP5.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599845
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 100552891
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 132624430
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132615461
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132615819

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide (CID 132621358) is 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(CC)C(=O)NC2CCCC2)cc1OCC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is DHQDKHITNNZTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O4/c1-4-25(29(34)31-24-9-7-8-10-24)32(20-22-11-15-23(30)16-12-22)28(33)18-14-21-13-17-26(35-5-2)27(19-21)36-6-3/h11-13,15-17,19,24-25H,4-10,14,18,20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 515.09 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132621358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).