2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide

C35H43N3O3 — CID 4589733

About 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4589733) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4589733
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: CCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCC3CCCO3)c2)cc1
• InChI: InChI=1S/C35H43N3O3/c1-2-3-8-26-12-14-29(15-13-26)34(39)37-30-16-17-33(32(24-30)35(40)36-25-31-11-7-22-41-31)38-20-18-28(19-21-38)23-27-9-5-4-6-10-27/h4-6,9-10,12-17,24,28,31H,2-3,7-8,11,18-23,25H2,1H3,(H,36,40)(H,37,39)
• InChIKey: KFSCGNDLYHGIMC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (CID 4589733) is 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is CCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCC3CCCO3)c2)cc1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is KFSCGNDLYHGIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-2-3-8-26-12-14-29(15-13-26)34(39)37-30-16-17-33(32(24-30)35(40)36-25-31-11-7-22-41-31)38-20-18-28(19-21-38)23-27-9-5-4-6-10-27/h4-6,9-10,12-17,24,28,31H,2-3,7-8,11,18-23,25H2,1H3,(H,36,40)(H,37,39).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 553.75 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-butylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4589733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).