N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide

C31H37ClN2O4 — CID 133258593

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37ClN2O4/c1-4-5-19-33-31(36)27(20-23-11-7-6-8-12-23)34(22-25-13-9-10-14-26(25)32)30(35)18-16-24-15-17-28(37-2)29(21-24)38-3/h6-15,17,21,27H,4-5,16,18-20,22H2,1-3H3,(H,33,36)
InChIKeyLYDJBVWBBZIGKL-UHFFFAOYSA-N
MW537.10 g/mol
LogP5.85
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133258593) has the molecular formula C31H37ClN2O4 and a molecular weight of 537.10 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID133258593
Molecular FormulaC31H37ClN2O4
Molecular Weight537.10 g/mol
Exact Mass536.24
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C31H37ClN2O4/c1-4-5-19-33-31(36)27(20-23-11-7-6-8-12-23)34(22-25-13-9-10-14-26(25)32)30(35)18-16-24-15-17-28(37-2)29(21-24)38-3/h6-15,17,21,27H,4-5,16,18-20,22H2,1-3H3,(H,33,36)
InChIKeyLYDJBVWBBZIGKL-UHFFFAOYSA-N
XLogP5.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100614046
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640149
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132622484
(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594011
2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177166
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133258593) is N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is LYDJBVWBBZIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O4/c1-4-5-19-33-31(36)27(20-23-11-7-6-8-12-23)34(22-25-13-9-10-14-26(25)32)30(35)18-16-24-15-17-28(37-2)29(21-24)38-3/h6-15,17,21,27H,4-5,16,18-20,22H2,1-3H3,(H,33,36).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 537.10 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).