2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide

C29H32N4O4 — CID 4217425

About 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide (PubChem CID 4217425) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
• PubChem CID: 4217425
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H32N4O4/c1-20(2)30-29(35)26-19-24(31-28(34)23-8-11-25(12-9-23)33(36)37)10-13-27(26)32-16-14-22(15-17-32)18-21-6-4-3-5-7-21/h3-13,19-20,22H,14-18H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: GBBVANWUXMREKQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide (CID 4217425) is 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide?

The InChIKey is GBBVANWUXMREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-20(2)30-29(35)26-19-24(31-28(34)23-8-11-25(12-9-23)33(36)37)10-13-27(26)32-16-14-22(15-17-32)18-21-6-4-3-5-7-21/h3-13,19-20,22H,14-18H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide?

2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide has a molecular weight of 500.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-nitrobenzoyl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4217425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).