4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide

C34H42ClN3O3 — CID 10144749

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide (PubChem CID 10144749) has the molecular formula C34H42ClN3O3 and a molecular weight of 576.18 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
• PubChem CID: 10144749
• Molecular Formula: C34H42ClN3O3
• Molecular Weight: 576.18 g/mol
• Exact Mass: 575.29
• IUPAC Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide
• SMILES: CCOc1cc(C(C)C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C34H42ClN3O3/c1-4-41-32-23-28(24(2)3)11-16-31(32)25-17-21-38(22-18-25)20-6-5-19-36-33(39)26-9-14-30(15-10-26)37-34(40)27-7-12-29(35)13-8-27/h7-16,23-25H,4-6,17-22H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: QNMBDGQHUGEDDY-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?

The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide (CID 10144749) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?

The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide is CCOc1cc(C(C)C)ccc1C1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?

The InChIKey is QNMBDGQHUGEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O3/c1-4-41-32-23-28(24(2)3)11-16-31(32)25-17-21-38(22-18-25)20-6-5-19-36-33(39)26-9-14-30(15-10-26)37-34(40)27-7-12-29(35)13-8-27/h7-16,23-25H,4-6,17-22H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide?

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide has a molecular weight of 576.18 g/mol, XLogP of 7.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-ethoxy-4-propan-2-ylphenyl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 10144749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).