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

C27H36ClN3O — CID 43917655

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

1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43917655) has the molecular formula C27H36ClN3O and a molecular weight of 454.06 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43917655
• Molecular Formula: C27H36ClN3O
• Molecular Weight: 454.06 g/mol
• Exact Mass: 453.25
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• SMILES: CC1CCCN(Cc2ccc(CNC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)C1
• InChI: InChI=1S/C27H36ClN3O/c1-21-4-3-13-31(18-21)19-23-9-7-22(8-10-23)17-29-27(32)25-11-14-30(15-12-25)20-24-5-2-6-26(28)16-24/h2,5-10,16,21,25H,3-4,11-15,17-20H2,1H3,(H,29,32)
• InChIKey: KOYNQDPLIBEZJO-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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (CID 43917655) is 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is CC1CCCN(Cc2ccc(CNC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc2)C1.

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

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

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

1-[(3-chlorophenyl)methyl]-N-[[4-[(3-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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).