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

C30H35ClN2O2 — CID 133153363

IUPACN-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C30H35ClN2O2/c1-3-4-19-32-30(35)28(21-24-12-6-5-7-13-24)33(22-25-14-10-11-23(2)20-25)29(34)18-17-26-15-8-9-16-27(26)31/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35)
InChIKeyRXQOPEKJZOAMBB-UHFFFAOYSA-N
MW491.08 g/mol
LogP6.14
Rot. Bonds12

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

N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153363) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153363
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC NameN-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C30H35ClN2O2/c1-3-4-19-32-30(35)28(21-24-12-6-5-7-13-24)33(22-25-14-10-11-23(2)20-25)29(34)18-17-26-15-8-9-16-27(26)31/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35)
InChIKeyRXQOPEKJZOAMBB-UHFFFAOYSA-N
XLogP6.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.14
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

(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379
N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153400
(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598428
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618943
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100616473
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153128
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132612672
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133153363) is N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RXQOPEKJZOAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-3-4-19-32-30(35)28(21-24-12-6-5-7-13-24)33(22-25-14-10-11-23(2)20-25)29(34)18-17-26-15-8-9-16-27(26)31/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35).
What are the key properties of N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 491.08 g/mol, XLogP of 6.14, 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-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).