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

C24H28N4O3 — CID 59128573

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H28N4O3/c1-23(2)7-5-16(6-8-23)19-13-17(24(30)9-11-31-12-10-24)3-4-20(19)28-22(29)21-26-15-18(14-25)27-21/h3-5,13,15,30H,6-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyGEUGOVLVAYSODL-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.13
Rot. Bonds4

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 59128573) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID59128573
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H28N4O3/c1-23(2)7-5-16(6-8-23)19-13-17(24(30)9-11-31-12-10-24)3-4-20(19)28-22(29)21-26-15-18(14-25)27-21/h3-5,13,15,30H,6-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyGEUGOVLVAYSODL-UHFFFAOYSA-N
XLogP4.13
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
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-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 59128573) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is GEUGOVLVAYSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-23(2)7-5-16(6-8-23)19-13-17(24(30)9-11-31-12-10-24)3-4-20(19)28-22(29)21-26-15-18(14-25)27-21/h3-5,13,15,30H,6-12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 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-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59128573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).