4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C29H38Cl2N4O — CID 11272524

About 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11272524) has the molecular formula C29H38Cl2N4O and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
• PubChem CID: 11272524
• Molecular Formula: C29H38Cl2N4O
• Molecular Weight: 529.56 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
• SMILES: CC1CC(C)CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)C1
• InChI: InChI=1S/C29H38Cl2N4O/c1-20-16-21(2)19-35(18-20)29(33-25-6-4-3-5-7-25)34-26-12-9-23(10-13-26)28(36)32-15-14-22-8-11-24(30)17-27(22)31/h8-13,17,20-21,25H,3-7,14-16,18-19H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: KJEZEPFDJTUCDN-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?

The IUPAC name of 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11272524) is 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?

The canonical SMILES for 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is CC1CC(C)CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)C1.

What is the InChIKey of 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?

The InChIKey is KJEZEPFDJTUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O/c1-20-16-21(2)19-35(18-20)29(33-25-6-4-3-5-7-25)34-26-12-9-23(10-13-26)28(36)32-15-14-22-8-11-24(30)17-27(22)31/h8-13,17,20-21,25H,3-7,14-16,18-19H2,1-2H3,(H,32,36)(H,33,34).

What are the key properties of 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?

4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 529.56 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-cyclohexyl-C-(3,5-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11272524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).