2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile

C21H23N3O2 — CID 66748991

IUPAC2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile
SMILESCOc1cccc(-c2ccc3c(c2)n(C)c(=O)n3CCC(C)C)c1C#N
InChIInChI=1S/C21H23N3O2/c1-14(2)10-11-24-18-9-8-15(12-19(18)23(3)21(24)25)16-6-5-7-20(26-4)17(16)13-22/h5-9,12,14H,10-11H2,1-4H3
InChIKeyCQEBYEWSOCLSHF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.93
Rot. Bonds5

About 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile

2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile (PubChem CID 66748991) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile
PubChem CID66748991
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile
SMILESCOc1cccc(-c2ccc3c(c2)n(C)c(=O)n3CCC(C)C)c1C#N
InChIInChI=1S/C21H23N3O2/c1-14(2)10-11-24-18-9-8-15(12-19(18)23(3)21(24)25)16-6-5-7-20(26-4)17(16)13-22/h5-9,12,14H,10-11H2,1-4H3
InChIKeyCQEBYEWSOCLSHF-UHFFFAOYSA-N
XLogP3.93
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile?
The IUPAC name of 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile (CID 66748991) is 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile?
The canonical SMILES for 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile is COc1cccc(-c2ccc3c(c2)n(C)c(=O)n3CCC(C)C)c1C#N.
What is the InChIKey of 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile?
The InChIKey is CQEBYEWSOCLSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)10-11-24-18-9-8-15(12-19(18)23(3)21(24)25)16-6-5-7-20(26-4)17(16)13-22/h5-9,12,14H,10-11H2,1-4H3.
What are the key properties of 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile?
2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-methyl-1-(3-methylbutyl)-2-oxobenzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 66748991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).