2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

C32H36N2O3 — CID 133214188

IUPAC2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1
InChIInChI=1S/C32H36N2O3/c35-31(25-37-29-19-11-4-12-20-29)34(24-28-17-9-3-10-18-28)30(23-27-15-7-2-8-16-27)32(36)33-22-21-26-13-5-1-6-14-26/h2-4,7-13,15-20,30H,1,5-6,14,21-25H2,(H,33,36)
InChIKeyXCXLVGSNEPDDPT-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.71
Rot. Bonds12

About 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 133214188) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
PubChem CID133214188
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1
InChIInChI=1S/C32H36N2O3/c35-31(25-37-29-19-11-4-12-20-29)34(24-28-17-9-3-10-18-28)30(23-27-15-7-2-8-16-27)32(36)33-22-21-26-13-5-1-6-14-26/h2-4,7-13,15-20,30H,1,5-6,14,21-25H2,(H,33,36)
InChIKeyXCXLVGSNEPDDPT-UHFFFAOYSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236263
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214619
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236716
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-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214190
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 133148738
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 133236897
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
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-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (CID 133214188) is 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is O=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The InChIKey is XCXLVGSNEPDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c35-31(25-37-29-19-11-4-12-20-29)34(24-28-17-9-3-10-18-28)30(23-27-15-7-2-8-16-27)32(36)33-22-21-26-13-5-1-6-14-26/h2-4,7-13,15-20,30H,1,5-6,14,21-25H2,(H,33,36).
What are the key properties of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 496.65 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 133214188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).