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

C24H31N5O2 — CID 58994552

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H31N5O2/c1-23(2)9-7-16(8-10-23)19-13-17(24(3,4)27-11-12-30)5-6-20(19)29-22(31)21-26-15-18(14-25)28-21/h5-7,13,15,27,30H,8-12H2,1-4H3,(H,26,28)(H,29,31)
InChIKeyNWYBAXOGMLBAQR-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.94
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994552) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994552
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H31N5O2/c1-23(2)9-7-16(8-10-23)19-13-17(24(3,4)27-11-12-30)5-6-20(19)29-22(31)21-26-15-18(14-25)28-21/h5-7,13,15,27,30H,8-12H2,1-4H3,(H,26,28)(H,29,31)
InChIKeyNWYBAXOGMLBAQR-UHFFFAOYSA-N
XLogP3.94
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.94
H-Bond Donors ≤ 54
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-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994552) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)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-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NWYBAXOGMLBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-23(2)9-7-16(8-10-23)19-13-17(24(3,4)27-11-12-30)5-6-20(19)29-22(31)21-26-15-18(14-25)28-21/h5-7,13,15,27,30H,8-12H2,1-4H3,(H,26,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 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-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).