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

C25H28ClN7O3 — CID 118419131

IUPAC4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCN1CCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H28ClN7O3/c1-32-12-14-33(15-13-32)11-10-27-24(35)21-22(29-16-28-21)25(36)31-18-8-6-17(7-9-18)30-23(34)19-4-2-3-5-20(19)26/h2-9,16H,10-15H2,1H3,(H,27,35)(H,28,29)(H,30,34)(H,31,36)
InChIKeyQPRRCDSFQZFRSS-UHFFFAOYSA-N
MW510.00 g/mol
LogP2.54
Rot. Bonds8

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

4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419131) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
PubChem CID118419131
Molecular FormulaC25H28ClN7O3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
SMILESCN1CCN(CCNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H28ClN7O3/c1-32-12-14-33(15-13-32)11-10-27-24(35)21-22(29-16-28-21)25(36)31-18-8-6-17(7-9-18)30-23(34)19-4-2-3-5-20(19)26/h2-9,16H,10-15H2,1H3,(H,27,35)(H,28,29)(H,30,34)(H,31,36)
InChIKeyQPRRCDSFQZFRSS-UHFFFAOYSA-N
XLogP2.54
TPSA122.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide (CID 118419131) is 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is CN1CCN(CCNC(=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-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is QPRRCDSFQZFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-32-12-14-33(15-13-32)11-10-27-24(35)21-22(29-16-28-21)25(36)31-18-8-6-17(7-9-18)30-23(34)19-4-2-3-5-20(19)26/h2-9,16H,10-15H2,1H3,(H,27,35)(H,28,29)(H,30,34)(H,31,36).
What are the key properties of 4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 510.00 g/mol, XLogP of 2.54, 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-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).