2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

C32H35ClN2O2 — CID 133214619

IUPAC2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H35ClN2O2/c33-29-18-16-28(17-19-29)24-35(31(36)23-27-14-8-3-9-15-27)30(22-26-12-6-2-7-13-26)32(37)34-21-20-25-10-4-1-5-11-25/h2-3,6-10,12-19,30H,1,4-5,11,20-24H2,(H,34,37)
InChIKeyMKYJMTXUDUVLQN-UHFFFAOYSA-N
MW515.10 g/mol
LogP6.53
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 133214619) has the molecular formula C32H35ClN2O2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
PubChem CID133214619
Molecular FormulaC32H35ClN2O2
Molecular Weight515.10 g/mol
Exact Mass514.24
IUPAC Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H35ClN2O2/c33-29-18-16-28(17-19-29)24-35(31(36)23-27-14-8-3-9-15-27)30(22-26-12-6-2-7-13-26)32(37)34-21-20-25-10-4-1-5-11-25/h2-3,6-10,12-19,30H,1,4-5,11,20-24H2,(H,34,37)
InChIKeyMKYJMTXUDUVLQN-UHFFFAOYSA-N
XLogP6.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133214561
2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214188
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133214644
(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504223
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237584
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214167
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133213849

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (CID 133214619) is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is O=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The InChIKey is MKYJMTXUDUVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O2/c33-29-18-16-28(17-19-29)24-35(31(36)23-27-14-8-3-9-15-27)30(22-26-12-6-2-7-13-26)32(37)34-21-20-25-10-4-1-5-11-25/h2-3,6-10,12-19,30H,1,4-5,11,20-24H2,(H,34,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 515.10 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 133214619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).