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

C35H46N4O2 — CID 4266773

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

2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 4266773) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 4266773
• Molecular Formula: C35H46N4O2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.36
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1
• InChI: InChI=1S/C35H46N4O2/c1-2-3-4-5-6-7-11-16-34(40)38-31-17-18-33(32(25-31)35(41)37-27-30-15-12-21-36-26-30)39-22-19-29(20-23-39)24-28-13-9-8-10-14-28/h8-10,12-15,17-18,21,25-26,29H,2-7,11,16,19-20,22-24,27H2,1H3,(H,37,41)(H,38,40)
• InChIKey: KETUNWOWTGUEIX-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.55
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-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 4266773) is 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

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

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

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

The InChIKey is KETUNWOWTGUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-2-3-4-5-6-7-11-16-34(40)38-31-17-18-33(32(25-31)35(41)37-27-30-15-12-21-36-26-30)39-22-19-29(20-23-39)24-28-13-9-8-10-14-28/h8-10,12-15,17-18,21,25-26,29H,2-7,11,16,19-20,22-24,27H2,1H3,(H,37,41)(H,38,40).

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

2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 554.78 g/mol, XLogP of 7.55, 15 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-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 4266773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).