2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide

C32H40N4O2 — CID 4018849

About 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 4018849) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 4018849
• Molecular Formula: C32H40N4O2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.32
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1
• InChI: InChI=1S/C32H40N4O2/c1-2-3-4-8-13-31(37)35-28-14-15-30(29(22-28)32(38)34-24-27-12-9-18-33-23-27)36-19-16-26(17-20-36)21-25-10-6-5-7-11-25/h5-7,9-12,14-15,18,22-23,26H,2-4,8,13,16-17,19-21,24H2,1H3,(H,34,38)(H,35,37)
• InChIKey: APNANUXBFGITRH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	6.38
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 4018849) is 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide is CCCCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1.

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

The InChIKey is APNANUXBFGITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-2-3-4-8-13-31(37)35-28-14-15-30(29(22-28)32(38)34-24-27-12-9-18-33-23-27)36-19-16-26(17-20-36)21-25-10-6-5-7-11-25/h5-7,9-12,14-15,18,22-23,26H,2-4,8,13,16-17,19-21,24H2,1H3,(H,34,38)(H,35,37).

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

2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 6.38, 12 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-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 4018849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).