(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol

C17H22N2O2 — CID 741991

IUPAC(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1CC=CCC1)Cn1cnc2ccccc21
InChIInChI=1S/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2/t14-,15-/m0/s1
InChIKeyUEBKCGDQDVQRRE-GJZGRUSLSA-N
MW286.38 g/mol
LogP2.77
Rot. Bonds6

About (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol

(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol (PubChem CID 741991) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol
PubChem CID741991
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1CC=CCC1)Cn1cnc2ccccc21
InChIInChI=1S/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2/t14-,15-/m0/s1
InChIKeyUEBKCGDQDVQRRE-GJZGRUSLSA-N
XLogP2.77
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
CID 98503119
2-(benzimidazol-1-yl)-1-cyclopentylethanol
CID 113449219
1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885719
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
2-(benzimidazol-1-yl)-1-cyclohexylethanol
CID 113449220
1-(benzimidazol-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 16553417
1-(benzimidazol-1-yl)-3-(furan-2-ylmethoxy)propan-2-ol
CID 23992237
1-(cyclopropylmethoxymethyl)benzimidazole
CID 90028770
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol (CID 741991) is (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol is O[C@H](COC[C@H]1CC=CCC1)Cn1cnc2ccccc21.
What is the InChIKey of (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol?
The InChIKey is UEBKCGDQDVQRRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2/t14-,15-/m0/s1.
What are the key properties of (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol?
(2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol has a molecular weight of 286.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzimidazol-1-yl)-3-[[(1R)-cyclohex-3-en-1-yl]methoxy]propan-2-ol is sourced from PubChem (CID 741991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).