1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

C28H39N3O — CID 94013637

About 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 94013637) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 94013637
• Molecular Formula: C28H39N3O
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.31
• IUPAC Name: 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C28H39N3O/c1-21-4-6-24(7-5-21)20-30-16-14-26(15-17-30)28(32)29-23(3)25-8-10-27(11-9-25)31-18-12-22(2)13-19-31/h4-11,22-23,26H,12-20H2,1-3H3,(H,29,32)/t23-/m0/s1
• InChIKey: VCKBACDXKDZVMK-QHCPKHFHSA-N
• XLogP: 5.32
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 94013637) is 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is Cc1ccc(CN2CCC(C(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)CC2)cc1.

What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The InChIKey is VCKBACDXKDZVMK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H39N3O/c1-21-4-6-24(7-5-21)20-30-16-14-26(15-17-30)28(32)29-23(3)25-8-10-27(11-9-25)31-18-12-22(2)13-19-31/h4-11,22-23,26H,12-20H2,1-3H3,(H,29,32)/t23-/m0/s1.

What are the key properties of 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 433.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 94013637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).