1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone

C18H21N3O2 — CID 135403746

IUPAC1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)CC(C)(C)C/C1=N\Cc1nc2ccccc2[nH]1
InChIInChI=1S/C18H21N3O2/c1-11(22)17-14(8-18(2,3)9-15(17)23)19-10-16-20-12-6-4-5-7-13(12)21-16/h4-7,23H,8-10H2,1-3H3,(H,20,21)/b19-14+
InChIKeyCZTHSFCXPOBLKB-XMHGGMMESA-N
MW311.38 g/mol
LogP3.72
Rot. Bonds3

About 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone

1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone (PubChem CID 135403746) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone
PubChem CID135403746
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)CC(C)(C)C/C1=N\Cc1nc2ccccc2[nH]1
InChIInChI=1S/C18H21N3O2/c1-11(22)17-14(8-18(2,3)9-15(17)23)19-10-16-20-12-6-4-5-7-13(12)21-16/h4-7,23H,8-10H2,1-3H3,(H,20,21)/b19-14+
InChIKeyCZTHSFCXPOBLKB-XMHGGMMESA-N
XLogP3.72
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-Benzimidazol-2-yl)-1-(4-methylphenyl)ethanone
CID 2386123
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
2-(Acetylbenzoylmethylene)-2,3-dihydro-1h-benzimidazole
CID 135474164
2-acetyl-3-(1H-benzimidazol-2-ylmethylamino)cyclohex-2-en-1-one
CID 135403744
(9z)-1-(1h-Benzimidazol-2-yl)octadec-9-en-1-one
CID 68856433
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-indan-1,3-dione
CID 339482
11-(1H-benzimidazol-2-yl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841644
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135449843
2-(3-Hydrobenzimidazol-2-ylidene)-3-oxo-4-phenylbutanenitrile
CID 135470711
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-phenylpropanamide
CID 709012
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide
CID 2551138

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone?
The IUPAC name of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone (CID 135403746) is 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone is CC(=O)C1=C(O)CC(C)(C)C/C1=N\Cc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone?
The InChIKey is CZTHSFCXPOBLKB-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(22)17-14(8-18(2,3)9-15(17)23)19-10-16-20-12-6-4-5-7-13(12)21-16/h4-7,23H,8-10H2,1-3H3,(H,20,21)/b19-14+.
What are the key properties of 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone?
1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone has a molecular weight of 311.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-benzimidazol-2-ylmethylimino)-2-hydroxy-4,4-dimethylcyclohexen-1-yl]ethanone is sourced from PubChem (CID 135403746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).