N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide

C29H39Cl2N5O — CID 152769274

About N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide (PubChem CID 152769274) has the molecular formula C29H39Cl2N5O and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
• PubChem CID: 152769274
• Molecular Formula: C29H39Cl2N5O
• Molecular Weight: 544.57 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
• SMILES: C[C@H]1CN(/C(=N\C2CCCCC2(C)C)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
• InChI: InChI=1S/C29H39Cl2N5O/c1-20-19-36(17-16-32-20)28(35-26-6-4-5-14-29(26,2)3)34-24-11-8-22(9-12-24)27(37)33-15-13-21-7-10-23(30)18-25(21)31/h7-12,18,20,26,32H,4-6,13-17,19H2,1-3H3,(H,33,37)(H,34,35)/t20-,26?/m0/s1
• InChIKey: YISXXKWRBCZOLQ-DQUNLGLBSA-N
• XLogP: 6.00
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide?

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide (CID 152769274) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide is C[C@H]1CN(/C(=N\C2CCCCC2(C)C)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1.

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

The InChIKey is YISXXKWRBCZOLQ-DQUNLGLBSA-N. The full InChI is InChI=1S/C29H39Cl2N5O/c1-20-19-36(17-16-32-20)28(35-26-6-4-5-14-29(26,2)3)34-24-11-8-22(9-12-24)27(37)33-15-13-21-7-10-23(30)18-25(21)31/h7-12,18,20,26,32H,4-6,13-17,19H2,1-3H3,(H,33,37)(H,34,35)/t20-,26?/m0/s1.

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide has a molecular weight of 544.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 152769274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).