3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide

C27H33Cl2N5O2 — CID 68956025

About 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide

3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68956025) has the molecular formula C27H33Cl2N5O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide
• PubChem CID: 68956025
• Molecular Formula: C27H33Cl2N5O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide
• SMILES: C[C@H]1CN(/C(=N\C2CCC(=O)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1
• InChI: InChI=1S/C27H33Cl2N5O2/c1-17-16-34(13-12-31-17)27(33-21-7-9-22(35)10-8-21)32-20-5-2-18(3-6-20)24(15-26(30)36)23-11-4-19(28)14-25(23)29/h2-6,11,14,17,21,24,31H,7-10,12-13,15-16H2,1H3,(H2,30,36)(H,32,33)/t17-,24?/m0/s1
• InChIKey: MCLCSYSBDJCQJK-KEJDIYNNSA-N
• XLogP: 4.57
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide (CID 68956025) is 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide is C[C@H]1CN(/C(=N\C2CCC(=O)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1.

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

The InChIKey is MCLCSYSBDJCQJK-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H33Cl2N5O2/c1-17-16-34(13-12-31-17)27(33-21-7-9-22(35)10-8-21)32-20-5-2-18(3-6-20)24(15-26(30)36)23-11-4-19(28)14-25(23)29/h2-6,11,14,17,21,24,31H,7-10,12-13,15-16H2,1H3,(H2,30,36)(H,32,33)/t17-,24?/m0/s1.

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

3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 530.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68956025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).