N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

C29H33ClN2O2 — CID 133258674

IUPACN-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34)
InChIKeyHXGCTDQEOFDGSB-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.83
Rot. Bonds12

About N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide

N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (PubChem CID 133258674) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
PubChem CID133258674
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C29H33ClN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34)
InChIKeyHXGCTDQEOFDGSB-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100628158
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133258988
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618943
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide (CID 133258674) is N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccccc1.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
The InChIKey is HXGCTDQEOFDGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-2-3-19-31-29(34)27(21-24-13-8-5-9-14-24)32(22-25-15-10-16-26(30)20-25)28(33)18-17-23-11-6-4-7-12-23/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,31,34).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide?
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide has a molecular weight of 477.05 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133258674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).