1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol

C17H22N2O2 — CID 645134

IUPAC1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol
SMILESOC(COCC1CC=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
InChIKeyUEBKCGDQDVQRRE-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.77
Rot. Bonds6

About 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol

1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol (PubChem CID 645134) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol
PubChem CID645134
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol
SMILESOC(COCC1CC=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
InChIKeyUEBKCGDQDVQRRE-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol (CID 645134) is 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol is OC(COCC1CC=CCC1)Cn1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol?
The InChIKey is UEBKCGDQDVQRRE-UHFFFAOYSA-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.
What are the key properties of 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol?
1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)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 1-(benzimidazol-1-yl)-3-(cyclohex-3-en-1-ylmethoxy)propan-2-ol is sourced from PubChem (CID 645134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).