1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide

C27H36ClN3O — CID 43917663

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

1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43917663) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43917663
• Molecular Formula: C27H36ClN3O
• Molecular Weight: 454.06 g/mol
• Exact Mass: 453.25
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• SMILES: CC1CCN(Cc2cccc(CNC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)c2)CC1
• InChI: InChI=1S/C27H36ClN3O/c1-21-8-12-30(13-9-21)19-23-5-2-4-22(16-23)18-29-27(32)25-10-14-31(15-11-25)20-24-6-3-7-26(28)17-24/h2-7,16-17,21,25H,8-15,18-20H2,1H3,(H,29,32)
• InChIKey: NONLCBOBUBSGSG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (CID 43917663) is 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is CC1CCN(Cc2cccc(CNC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)c2)CC1.

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

The InChIKey is NONLCBOBUBSGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O/c1-21-8-12-30(13-9-21)19-23-5-2-4-22(16-23)18-29-27(32)25-10-14-31(15-11-25)20-24-6-3-7-26(28)17-24/h2-7,16-17,21,25H,8-15,18-20H2,1H3,(H,29,32).

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

1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 454.06 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).