N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide

C35H48N4O — CID 11214849

About N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide

N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide (PubChem CID 11214849) has the molecular formula C35H48N4O and a molecular weight of 540.80 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide
• PubChem CID: 11214849
• Molecular Formula: C35H48N4O
• Molecular Weight: 540.80 g/mol
• Exact Mass: 540.38
• IUPAC Name: N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1
• InChI: InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3
• InChIKey: WRFRQUOWNCJODU-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?

The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide (CID 11214849) is N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide.

What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?

The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CCN(CCC(C)C)CC2)cc1.

What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?

The InChIKey is WRFRQUOWNCJODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3.

What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide?

N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide has a molecular weight of 540.80 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 11214849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).