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

C31H33ClN4O5 — CID 42757263

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

2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42757263) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42757263
• Molecular Formula: C31H33ClN4O5
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C31H33ClN4O5/c32-28-19-24(36(39)40)9-10-26(28)31(38)34-23-8-11-29(27(18-23)30(37)33-20-25-7-4-16-41-25)35-14-12-22(13-15-35)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,33,37)(H,34,38)
• InChIKey: BYPCCMQNCDLMCT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (CID 42757263) is 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)c1ccc([N+](=O)[O-])cc1Cl.

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

The InChIKey is BYPCCMQNCDLMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c32-28-19-24(36(39)40)9-10-26(28)31(38)34-23-8-11-29(27(18-23)30(37)33-20-25-7-4-16-41-25)35-14-12-22(13-15-35)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,33,37)(H,34,38).

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

2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 577.08 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42757263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).