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

C25H30N4O2 — CID 24826535

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H30N4O2/c1-24(2)12-8-17(9-13-24)20-14-18(25(31)10-4-3-5-11-25)6-7-21(20)29-23(30)22-27-16-19(15-26)28-22/h6-8,14,16,31H,3-5,9-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLGYJKZIIDQSXGH-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.28
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826535) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826535
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H30N4O2/c1-24(2)12-8-17(9-13-24)20-14-18(25(31)10-4-3-5-11-25)6-7-21(20)29-23(30)22-27-16-19(15-26)28-22/h6-8,14,16,31H,3-5,9-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLGYJKZIIDQSXGH-UHFFFAOYSA-N
XLogP5.28
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide (CID 24826535) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is LGYJKZIIDQSXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-24(2)12-8-17(9-13-24)20-14-18(25(31)10-4-3-5-11-25)6-7-21(20)29-23(30)22-27-16-19(15-26)28-22/h6-8,14,16,31H,3-5,9-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).