2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

C33H35N5O3 — CID 42663026

About 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42663026) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42663026
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3cccnc3)c2)c1
• InChI: InChI=1S/C33H35N5O3/c1-41-29-11-5-10-27(20-29)36-33(40)37-28-12-13-31(30(21-28)32(39)35-23-26-9-6-16-34-22-26)38-17-14-25(15-18-38)19-24-7-3-2-4-8-24/h2-13,16,20-22,25H,14-15,17-19,23H2,1H3,(H,35,39)(H2,36,37,40)
• InChIKey: ODMAAGALVZABGA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 42663026) is 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is COc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3cccnc3)c2)c1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ODMAAGALVZABGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-41-29-11-5-10-27(20-29)36-33(40)37-28-12-13-31(30(21-28)32(39)35-23-26-9-6-16-34-22-26)38-17-14-25(15-18-38)19-24-7-3-2-4-8-24/h2-13,16,20-22,25H,14-15,17-19,23H2,1H3,(H,35,39)(H2,36,37,40).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 549.68 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(3-methoxyphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42663026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).