N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide

C27H36Cl2N6O — CID 10152730

About N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide

N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide (PubChem CID 10152730) has the molecular formula C27H36Cl2N6O and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
• PubChem CID: 10152730
• Molecular Formula: C27H36Cl2N6O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
• SMILES: CC1CN(N/C(=N\C2CCCCC2)Nc2ccc(NC(=O)CCc3ccc(Cl)cc3Cl)cc2)CCN1
• InChI: InChI=1S/C27H36Cl2N6O/c1-19-18-35(16-15-30-19)34-27(32-22-5-3-2-4-6-22)33-24-12-10-23(11-13-24)31-26(36)14-8-20-7-9-21(28)17-25(20)29/h7,9-13,17,19,22,30H,2-6,8,14-16,18H2,1H3,(H,31,36)(H2,32,33,34)
• InChIKey: UZISOQSKZAHUJC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
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 N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?

The IUPAC name of N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide (CID 10152730) is N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide.

What is the SMILES notation for N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?

The canonical SMILES for N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide is CC1CN(N/C(=N\C2CCCCC2)Nc2ccc(NC(=O)CCc3ccc(Cl)cc3Cl)cc2)CCN1.

What is the InChIKey of N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?

The InChIKey is UZISOQSKZAHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N6O/c1-19-18-35(16-15-30-19)34-27(32-22-5-3-2-4-6-22)33-24-12-10-23(11-13-24)31-26(36)14-8-20-7-9-21(28)17-25(20)29/h7,9-13,17,19,22,30H,2-6,8,14-16,18H2,1H3,(H,31,36)(H2,32,33,34).

What are the key properties of N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide?

N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide has a molecular weight of 531.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 10152730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).