2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide

C31H33ClN2O3 — CID 133236897

About 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide (PubChem CID 133236897) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
• PubChem CID: 133236897
• Molecular Formula: C31H33ClN2O3
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
• SMILES: O=C(NCCC1=CCCCC1)C(c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C31H33ClN2O3/c32-27-18-10-11-19-28(27)37-23-29(35)34(22-25-14-6-2-7-15-25)30(26-16-8-3-9-17-26)31(36)33-21-20-24-12-4-1-5-13-24/h2-3,6-12,14-19,30H,1,4-5,13,20-23H2,(H,33,36)
• InChIKey: IKLOVTWDNCNRHN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?

The IUPAC name of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide (CID 133236897) is 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide.

What is the SMILES notation for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?

The canonical SMILES for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide is O=C(NCCC1=CCCCC1)C(c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl.

What is the InChIKey of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?

The InChIKey is IKLOVTWDNCNRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c32-27-18-10-11-19-28(27)37-23-29(35)34(22-25-14-6-2-7-15-25)30(26-16-8-3-9-17-26)31(36)33-21-20-24-12-4-1-5-13-24/h2-3,6-12,14-19,30H,1,4-5,13,20-23H2,(H,33,36).

What are the key properties of 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide has a molecular weight of 517.07 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide is sourced from PubChem (CID 133236897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).