1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide

C30H34BrN3O4 — CID 43925556

About 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide (PubChem CID 43925556) has the molecular formula C30H34BrN3O4 and a molecular weight of 580.52 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 43925556
• Molecular Formula: C30H34BrN3O4
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.17
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3ccc(Br)cc3)C2)cc1OC
• InChI: InChI=1S/C30H34BrN3O4/c1-37-27-14-11-21(18-28(27)38-2)15-16-32-30(36)25-7-3-4-8-26(25)33-29(35)23-6-5-17-34(20-23)19-22-9-12-24(31)13-10-22/h3-4,7-14,18,23H,5-6,15-17,19-20H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: QLZZDUXVKKNJPW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide (CID 43925556) is 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3ccc(Br)cc3)C2)cc1OC.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide?

The InChIKey is QLZZDUXVKKNJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4/c1-37-27-14-11-21(18-28(27)38-2)15-16-32-30(36)25-7-3-4-8-26(25)33-29(35)23-6-5-17-34(20-23)19-22-9-12-24(31)13-10-22/h3-4,7-14,18,23H,5-6,15-17,19-20H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide?

1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide has a molecular weight of 580.52 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43925556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).