(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate

C17H22N2O2 — CID 90538082

IUPAC(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
SMILESCn1cnc2cc(OC(=O)CCC3CCCCC3)ccc21
InChIInChI=1S/C17H22N2O2/c1-19-12-18-15-11-14(8-9-16(15)19)21-17(20)10-7-13-5-3-2-4-6-13/h8-9,11-13H,2-7,10H2,1H3
InChIKeyNSUZEEDDYQHXGA-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.84
Rot. Bonds4

About (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate

(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate (PubChem CID 90538082) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
PubChem CID90538082
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
SMILESCn1cnc2cc(OC(=O)CCC3CCCCC3)ccc21
InChIInChI=1S/C17H22N2O2/c1-19-12-18-15-11-14(8-9-16(15)19)21-17(20)10-7-13-5-3-2-4-6-13/h8-9,11-13H,2-7,10H2,1H3
InChIKeyNSUZEEDDYQHXGA-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate (CID 90538082) is (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate is Cn1cnc2cc(OC(=O)CCC3CCCCC3)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate?
The InChIKey is NSUZEEDDYQHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19-12-18-15-11-14(8-9-16(15)19)21-17(20)10-7-13-5-3-2-4-6-13/h8-9,11-13H,2-7,10H2,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate?
(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate has a molecular weight of 286.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate is sourced from PubChem (CID 90538082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).