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

C24H32ClN5O2 — CID 86615982

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.Cl
InChIInChI=1S/C24H31N5O2.ClH/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);1H
InChIKeyNGHAAKJLWCSDBM-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.37
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride (PubChem CID 86615982) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 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;hydrochloride.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride
PubChem CID86615982
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride
SMILESCC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.Cl
InChIInChI=1S/C24H31N5O2.ClH/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);1H
InChIKeyNGHAAKJLWCSDBM-UHFFFAOYSA-N
XLogP4.37
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.37
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;hydrochloride?
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;hydrochloride (CID 86615982) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.Cl.
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;hydrochloride?
The InChIKey is NGHAAKJLWCSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.ClH/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);1H.
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;hydrochloride?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-hydroxyethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide;hydrochloride has a molecular weight of 458.01 g/mol, XLogP of 4.37, 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;hydrochloride is sourced from PubChem (CID 86615982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).