2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide

C30H42N2O4 — CID 132618643

IUPAC2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C30H42N2O4/c1-4-26(30(34)31-25-15-11-8-12-16-25)32(22-24-13-9-7-10-14-24)29(33)20-18-23-17-19-27(35-5-2)28(21-23)36-6-3/h7,9-10,13-14,17,19,21,25-26H,4-6,8,11-12,15-16,18,20,22H2,1-3H3,(H,31,34)
InChIKeyPPPNGSLJPJHFPR-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.67
Rot. Bonds13

About 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 132618643) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
PubChem CID132618643
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C30H42N2O4/c1-4-26(30(34)31-25-15-11-8-12-16-25)32(22-24-13-9-7-10-14-24)29(33)20-18-23-17-19-27(35-5-2)28(21-23)36-6-3/h7,9-10,13-14,17,19,21,25-26H,4-6,8,11-12,15-16,18,20,22H2,1-3H3,(H,31,34)
InChIKeyPPPNGSLJPJHFPR-UHFFFAOYSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100599845
2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
CID 132621358
(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
(2S)-2-[benzyl(butanoyl)amino]-N-cyclohexylbutanamide
CID 100528481

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide (CID 132618643) is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCCC2)cc1OCC.
What is the InChIKey of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is PPPNGSLJPJHFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-4-26(30(34)31-25-15-11-8-12-16-25)32(22-24-13-9-7-10-14-24)29(33)20-18-23-17-19-27(35-5-2)28(21-23)36-6-3/h7,9-10,13-14,17,19,21,25-26H,4-6,8,11-12,15-16,18,20,22H2,1-3H3,(H,31,34).
What are the key properties of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide?
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 494.68 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132618643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).