5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide

C23H28N4O3 — CID 24875125

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCOCC(O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-23(2)8-6-16(7-9-23)19-11-15(10-18(28)14-30-3)4-5-20(19)27-22(29)21-25-13-17(12-24)26-21/h4-6,11,13,18,28H,7-10,14H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyBDBDLANNRKYVKT-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.68
Rot. Bonds7

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24875125) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24875125
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCOCC(O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-23(2)8-6-16(7-9-23)19-11-15(10-18(28)14-30-3)4-5-20(19)27-22(29)21-25-13-17(12-24)26-21/h4-6,11,13,18,28H,7-10,14H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyBDBDLANNRKYVKT-UHFFFAOYSA-N
XLogP3.68
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.68
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-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide (CID 24875125) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide is COCC(O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is BDBDLANNRKYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-23(2)8-6-16(7-9-23)19-11-15(10-18(28)14-30-3)4-5-20(19)27-22(29)21-25-13-17(12-24)26-21/h4-6,11,13,18,28H,7-10,14H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.68, 7 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-(2-hydroxy-3-methoxypropyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).