4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile

C16H14N4O — CID 104850058

IUPAC4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(C)nc2cc(N)ccc21
InChIInChI=1S/C16H14N4O/c1-10-19-13-8-12(18)4-6-14(13)20(10)15-5-3-11(9-17)7-16(15)21-2/h3-8H,18H2,1-2H3
InChIKeyYDDSYOJMOPEMDS-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.80
Rot. Bonds2

About 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile

4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile (PubChem CID 104850058) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile
PubChem CID104850058
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(C)nc2cc(N)ccc21
InChIInChI=1S/C16H14N4O/c1-10-19-13-8-12(18)4-6-14(13)20(10)15-5-3-11(9-17)7-16(15)21-2/h3-8H,18H2,1-2H3
InChIKeyYDDSYOJMOPEMDS-UHFFFAOYSA-N
XLogP2.80
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-chlorobenzimidazol-1-yl)-3-methoxybenzonitrile
CID 104849631
2-amino-3-(4-fluoro-2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714937
1-(4-chloro-2-fluorophenyl)-2-methylbenzimidazol-5-amine
CID 55080364
3-methoxy-4-(2-methylimidazo[4,5-b]pyridin-3-yl)aniline
CID 82513959
2-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757
1-(2-bromophenyl)-2-methylbenzimidazol-5-amine
CID 62507674
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
2-ethyl-1-(2-methoxy-5-methylphenyl)benzimidazol-5-amine
CID 62506691
3-methyl-4-(2-methylbenzimidazol-1-yl)aniline
CID 82513326
2-methylbenzimidazole-1,5-diamine
CID 83418174
1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine
CID 65499671
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile (CID 104850058) is 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1-n1c(C)nc2cc(N)ccc21.
What is the InChIKey of 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile?
The InChIKey is YDDSYOJMOPEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-10-19-13-8-12(18)4-6-14(13)20(10)15-5-3-11(9-17)7-16(15)21-2/h3-8H,18H2,1-2H3.
What are the key properties of 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile?
4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104850058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).