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

C30H33Cl2N3O4 — CID 43925552

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

1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide (PubChem CID 43925552) has the molecular formula C30H33Cl2N3O4 and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 43925552
• Molecular Formula: C30H33Cl2N3O4
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1OC
• InChI: InChI=1S/C30H33Cl2N3O4/c1-38-27-12-9-20(16-28(27)39-2)13-14-33-30(37)24-7-3-4-8-26(24)34-29(36)22-6-5-15-35(19-22)18-21-10-11-23(31)17-25(21)32/h3-4,7-12,16-17,22H,5-6,13-15,18-19H2,1-2H3,(H,33,37)(H,34,36)
• InChIKey: CUYUFMVUXBZARU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide (CID 43925552) is 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1OC.

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

The InChIKey is CUYUFMVUXBZARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4/c1-38-27-12-9-20(16-28(27)39-2)13-14-33-30(37)24-7-3-4-8-26(24)34-29(36)22-6-5-15-35(19-22)18-21-10-11-23(31)17-25(21)32/h3-4,7-12,16-17,22H,5-6,13-15,18-19H2,1-2H3,(H,33,37)(H,34,36).

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

1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43925552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).