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

C27H36BrN3O — CID 43917484

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

1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43917484) has the molecular formula C27H36BrN3O and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 43917484
• Molecular Formula: C27H36BrN3O
• Molecular Weight: 498.51 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
• SMILES: CC1CCCN(Cc2cccc(CNC(=O)C3CCCN(Cc4cccc(Br)c4)C3)c2)C1
• InChI: InChI=1S/C27H36BrN3O/c1-21-6-4-12-30(17-21)18-23-8-2-7-22(14-23)16-29-27(32)25-10-5-13-31(20-25)19-24-9-3-11-26(28)15-24/h2-3,7-9,11,14-15,21,25H,4-6,10,12-13,16-20H2,1H3,(H,29,32)
• InChIKey: UVFOSOMBNCXEQB-UHFFFAOYSA-N
• XLogP: 5.21
• 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	498.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide (CID 43917484) is 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is CC1CCCN(Cc2cccc(CNC(=O)C3CCCN(Cc4cccc(Br)c4)C3)c2)C1.

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

The InChIKey is UVFOSOMBNCXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O/c1-21-6-4-12-30(17-21)18-23-8-2-7-22(14-23)16-29-27(32)25-10-5-13-31(20-25)19-24-9-3-11-26(28)15-24/h2-3,7-9,11,14-15,21,25H,4-6,10,12-13,16-20H2,1H3,(H,29,32).

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

1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromophenyl)methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43917484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).