3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile

C16H19N3O — CID 104712752

IUPAC3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCn1c(CCC2CCCCO2)nc2ccc(C#N)cc21
InChIInChI=1S/C16H19N3O/c1-19-15-10-12(11-17)5-7-14(15)18-16(19)8-6-13-4-2-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyLJSHULWPEGQGJW-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.95
Rot. Bonds3

About 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile

3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 104712752) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID104712752
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCn1c(CCC2CCCCO2)nc2ccc(C#N)cc21
InChIInChI=1S/C16H19N3O/c1-19-15-10-12(11-17)5-7-14(15)18-16(19)8-6-13-4-2-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyLJSHULWPEGQGJW-UHFFFAOYSA-N
XLogP2.95
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
1-ethyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 65159499
2-[2-(oxolan-2-yl)ethyl]-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65159598
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
CID 143699867
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715445

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile (CID 104712752) is 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile is Cn1c(CCC2CCCCO2)nc2ccc(C#N)cc21.
What is the InChIKey of 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is LJSHULWPEGQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-19-15-10-12(11-17)5-7-14(15)18-16(19)8-6-13-4-2-3-9-20-13/h5,7,10,13H,2-4,6,8-9H2,1H3.
What are the key properties of 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).