1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile

C17H21N3O — CID 65159654

IUPAC1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(CC2CCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H21N3O/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9,11H2,1-2H3
InChIKeyBBUNOYHROLAWAY-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile (PubChem CID 65159654) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile
PubChem CID65159654
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cn1c(CC2CCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C17H21N3O/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9,11H2,1-2H3
InChIKeyBBUNOYHROLAWAY-UHFFFAOYSA-N
XLogP3.29
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile (CID 65159654) is 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile is CC(C)Cn1c(CC2CCCO2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile?
The InChIKey is BBUNOYHROLAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(2)11-20-16-6-5-13(10-18)8-15(16)19-17(20)9-14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9,11H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65159654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).