1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

C28H39N3O — CID 46766024

About 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide

1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 46766024) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 46766024
• Molecular Formula: C28H39N3O
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.31
• IUPAC Name: 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccccc1CN1CCC(C(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)CC1
• InChI: InChI=1S/C28H39N3O/c1-21-7-6-16-31(19-21)27-12-10-24(11-13-27)23(3)29-28(32)25-14-17-30(18-15-25)20-26-9-5-4-8-22(26)2/h4-5,8-13,21,23,25H,6-7,14-20H2,1-3H3,(H,29,32)
• InChIKey: KDRJQYKQSNHUPL-UHFFFAOYSA-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-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide (CID 46766024) is 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is Cc1ccccc1CN1CCC(C(=O)NC(C)c2ccc(N3CCCC(C)C3)cc2)CC1.

What is the InChIKey of 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

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

What are the key properties of 1-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide?

1-[(2-methylphenyl)methyl]-N-[1-[4-(3-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-[(2-methylphenyl)methyl]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 46766024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).