2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

C18H18N4O2 — CID 94748514

IUPAC2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(-c3ccc(C)c(N)c3)n(CC#N)c2cc1OC
InChIInChI=1S/C18H18N4O2/c1-11-4-5-12(8-13(11)20)18-21-14-9-16(23-2)17(24-3)10-15(14)22(18)7-6-19/h4-5,8-10H,7,20H2,1-3H3
InChIKeyFYIMWSZNYMXSAQ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (PubChem CID 94748514) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
PubChem CID94748514
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(-c3ccc(C)c(N)c3)n(CC#N)c2cc1OC
InChIInChI=1S/C18H18N4O2/c1-11-4-5-12(8-13(11)20)18-21-14-9-16(23-2)17(24-3)10-15(14)22(18)7-6-19/h4-5,8-10H,7,20H2,1-3H3
InChIKeyFYIMWSZNYMXSAQ-UHFFFAOYSA-N
XLogP3.13
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748447
2-(5,6-dimethoxy-2-pyridin-3-ylbenzimidazol-1-yl)acetonitrile
CID 39158040
2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
CID 39157929
2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile
CID 82145002
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 82024969
2-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]ethanethioamide
CID 39158035
3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 94748439
3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile
CID 82145410
2-(5,6-dimethoxy-2-phenylbenzimidazol-1-yl)ethanamine
CID 82145483
5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
CID 94750354
3-[5,6-dimethoxy-2-(4-methylphenyl)benzimidazol-1-yl]propan-1-ol
CID 82149581
2-[5,6-difluoro-2-(3-methylphenyl)benzimidazol-1-yl]acetonitrile
CID 82146203

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (CID 94748514) is 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is COc1cc2nc(-c3ccc(C)c(N)c3)n(CC#N)c2cc1OC.
What is the InChIKey of 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The InChIKey is FYIMWSZNYMXSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-4-5-12(8-13(11)20)18-21-14-9-16(23-2)17(24-3)10-15(14)22(18)7-6-19/h4-5,8-10H,7,20H2,1-3H3.
What are the key properties of 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile has a molecular weight of 322.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 94748514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).