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

C24H29N5O3 — CID 58994416

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H29N5O3/c1-24(2)8-6-17(7-9-24)19-12-16(13-21(31)26-10-3-11-30)4-5-20(19)29-23(32)22-27-15-18(14-25)28-22/h4-6,12,15,30H,3,7-11,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,32)
InChIKeyYXGAVVOMJBANIK-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.17
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994416) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994416
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C24H29N5O3/c1-24(2)8-6-17(7-9-24)19-12-16(13-21(31)26-10-3-11-30)4-5-20(19)29-23(32)22-27-15-18(14-25)28-22/h4-6,12,15,30H,3,7-11,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,32)
InChIKeyYXGAVVOMJBANIK-UHFFFAOYSA-N
XLogP3.17
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971
4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
CID 11696478
Jnj-28312141
CID 44551653
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
N-[4-[1-(3-amino-3-methylbutanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 11642786
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-cyclohexenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783102
4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(2-cycloheptenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783356
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide (CID 58994416) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(CC(=O)NCCCO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YXGAVVOMJBANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-24(2)8-6-17(7-9-24)19-12-16(13-21(31)26-10-3-11-30)4-5-20(19)29-23(32)22-27-15-18(14-25)28-22/h4-6,12,15,30H,3,7-11,13H2,1-2H3,(H,26,31)(H,27,28)(H,29,32).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.17, 8 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-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).