4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide

C27H32ClN7O3 — CID 118419265

About 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419265) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 118419265
• Molecular Formula: C27H32ClN7O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CN1CCN(C(C)(C)CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
• InChI: InChI=1S/C27H32ClN7O3/c1-27(2,35-14-12-34(3)13-15-35)16-29-25(37)22-23(31-17-30-22)26(38)33-19-10-8-18(9-11-19)32-24(36)20-6-4-5-7-21(20)28/h4-11,17H,12-16H2,1-3H3,(H,29,37)(H,30,31)(H,32,36)(H,33,38)
• InChIKey: XVCTVKLTNQZALD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 122.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide (CID 118419265) is 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide is CN1CCN(C(C)(C)CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)CC1.

What is the InChIKey of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is XVCTVKLTNQZALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-27(2,35-14-12-34(3)13-15-35)16-29-25(37)22-23(31-17-30-22)26(38)33-19-10-8-18(9-11-19)32-24(36)20-6-4-5-7-21(20)28/h4-11,17H,12-16H2,1-3H3,(H,29,37)(H,30,31)(H,32,36)(H,33,38).

What are the key properties of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide?

4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 538.05 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).