4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride

C33H39Cl2N3O3 — CID 44532726

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532726) has the molecular formula C33H39Cl2N3O3 and a molecular weight of 596.60 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride
• PubChem CID: 44532726
• Molecular Formula: C33H39Cl2N3O3
• Molecular Weight: 596.60 g/mol
• Exact Mass: 595.24
• IUPAC Name: 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride
• SMILES: Cl.O=C(NCCCCN1CCC(c2ccc3c(c2O)CCCC3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H38ClN3O3.ClH/c34-27-12-7-26(8-13-27)33(40)36-28-14-9-25(10-15-28)32(39)35-19-3-4-20-37-21-17-24(18-22-37)30-16-11-23-5-1-2-6-29(23)31(30)38;/h7-16,24,38H,1-6,17-22H2,(H,35,39)(H,36,40);1H
• InChIKey: PVEMOZWNAYGIEP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
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-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride?

The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride (CID 44532726) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride.

What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride?

The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride is Cl.O=C(NCCCCN1CCC(c2ccc3c(c2O)CCCC3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride?

The InChIKey is PVEMOZWNAYGIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O3.ClH/c34-27-12-7-26(8-13-27)33(40)36-28-14-9-25(10-15-28)32(39)35-19-3-4-20-37-21-17-24(18-22-37)30-16-11-23-5-1-2-6-29(23)31(30)38;/h7-16,24,38H,1-6,17-22H2,(H,35,39)(H,36,40);1H.

What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride?

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 596.60 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).