5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

C28H38N6O — CID 24875261

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H38N6O/c1-6-33-13-15-34(16-14-33)28(4,5)21-7-8-24(32-26(35)25-30-19-22(18-29)31-25)23(17-21)20-9-11-27(2,3)12-10-20/h7-9,17,19H,6,10-16H2,1-5H3,(H,30,31)(H,32,35)
InChIKeyZNXXPZKXDKVVIC-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.00
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24875261) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24875261
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H38N6O/c1-6-33-13-15-34(16-14-33)28(4,5)21-7-8-24(32-26(35)25-30-19-22(18-29)31-25)23(17-21)20-9-11-27(2,3)12-10-20/h7-9,17,19H,6,10-16H2,1-5H3,(H,30,31)(H,32,35)
InChIKeyZNXXPZKXDKVVIC-UHFFFAOYSA-N
XLogP5.00
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24875261) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ZNXXPZKXDKVVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-6-33-13-15-34(16-14-33)28(4,5)21-7-8-24(32-26(35)25-30-19-22(18-29)31-25)23(17-21)20-9-11-27(2,3)12-10-20/h7-9,17,19H,6,10-16H2,1-5H3,(H,30,31)(H,32,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-ethylpiperazin-1-yl)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).