5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile

C16H14N4O — CID 71520494

IUPAC5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile
SMILESCCOc1ccc(-n2c(C#N)nc3cc(N)ccc32)cc1
InChIInChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-8-3-11(18)9-14(15)19-16(20)10-17/h3-9H,2,18H2,1H3
InChIKeyJCLPSOTXXQROCY-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.88
Rot. Bonds3

About 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile

5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile (PubChem CID 71520494) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile
PubChem CID71520494
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile
SMILESCCOc1ccc(-n2c(C#N)nc3cc(N)ccc32)cc1
InChIInChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-8-3-11(18)9-14(15)19-16(20)10-17/h3-9H,2,18H2,1H3
InChIKeyJCLPSOTXXQROCY-UHFFFAOYSA-N
XLogP2.88
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.88
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

2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine
CID 62506071
2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714758
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
2-ethyl-1-(4-fluorophenyl)benzimidazol-5-amine
CID 55080306
2-(4-ethoxyphenoxy)quinolin-6-amine
CID 43451038
1-(4-chlorophenyl)-2-propylbenzimidazol-5-amine
CID 63496681
3-amino-1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 114020791
4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile
CID 104850058
3-(4-ethoxyphenyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81138533
1-(4-methoxyphenyl)benzimidazol-5-amine
CID 783122
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
(5-ethoxy-1-ethylbenzimidazol-2-yl)methanamine
CID 82334703

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile?
The IUPAC name of 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile (CID 71520494) is 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile?
The canonical SMILES for 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile is CCOc1ccc(-n2c(C#N)nc3cc(N)ccc32)cc1.
What is the InChIKey of 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile?
The InChIKey is JCLPSOTXXQROCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-8-3-11(18)9-14(15)19-16(20)10-17/h3-9H,2,18H2,1H3.
What are the key properties of 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile?
5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile is sourced from PubChem (CID 71520494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).