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

C28H37Cl2N5O — CID 68892451

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

3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68892451) has the molecular formula C28H37Cl2N5O and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide
• PubChem CID: 68892451
• Molecular Formula: C28H37Cl2N5O
• Molecular Weight: 530.54 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide
• SMILES: C[C@@H]1CCCC[C@H]1/N=C(/Nc1ccc(C(CC(N)=O)c2ccc(Cl)cc2Cl)cc1)N1CCN[C@@H](C)C1
• InChI: InChI=1S/C28H37Cl2N5O/c1-18-5-3-4-6-26(18)34-28(35-14-13-32-19(2)17-35)33-22-10-7-20(8-11-22)24(16-27(31)36)23-12-9-21(29)15-25(23)30/h7-12,15,18-19,24,26,32H,3-6,13-14,16-17H2,1-2H3,(H2,31,36)(H,33,34)/t18-,19+,24?,26-/m1/s1
• InChIKey: XOZQISNIYFDIFP-XIZMONNESA-N
• XLogP: 5.64
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	5.64
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 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide (CID 68892451) is 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide.

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

The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide is C[C@@H]1CCCC[C@H]1/N=C(/Nc1ccc(C(CC(N)=O)c2ccc(Cl)cc2Cl)cc1)N1CCN[C@@H](C)C1.

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

The InChIKey is XOZQISNIYFDIFP-XIZMONNESA-N. The full InChI is InChI=1S/C28H37Cl2N5O/c1-18-5-3-4-6-26(18)34-28(35-14-13-32-19(2)17-35)33-22-10-7-20(8-11-22)24(16-27(31)36)23-12-9-21(29)15-25(23)30/h7-12,15,18-19,24,26,32H,3-6,13-14,16-17H2,1-2H3,(H2,31,36)(H,33,34)/t18-,19+,24?,26-/m1/s1.

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

3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 530.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).