2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H31ClN2O2 — CID 133152610

IUPAC2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O2/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(21-24-12-8-5-9-13-24)27(32)20-23-14-16-25(29)17-15-23/h4-17,26H,2-3,18-21H2,1H3,(H,30,33)
InChIKeyPNPIRHPZSMZVHB-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.44
Rot. Bonds11

About 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152610) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152610
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H31ClN2O2/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(21-24-12-8-5-9-13-24)27(32)20-23-14-16-25(29)17-15-23/h4-17,26H,2-3,18-21H2,1H3,(H,30,33)
InChIKeyPNPIRHPZSMZVHB-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.44
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-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
(2R)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694363
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641892
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133231734
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152610) is 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is PNPIRHPZSMZVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-2-3-18-30-28(33)26(19-22-10-6-4-7-11-22)31(21-24-12-8-5-9-13-24)27(32)20-23-14-16-25(29)17-15-23/h4-17,26H,2-3,18-21H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).