2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile

C16H14N4O — CID 104714758

IUPAC2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
SMILESCCOc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-9-11(10-17)3-8-14(15)19-16(20)18/h3-9H,2H2,1H3,(H2,18,19)
InChIKeyZDUQDGMQLFRCMS-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile

2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile (PubChem CID 104714758) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
PubChem CID104714758
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
SMILESCCOc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-9-11(10-17)3-8-14(15)19-16(20)18/h3-9H,2H2,1H3,(H2,18,19)
InChIKeyZDUQDGMQLFRCMS-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

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Related Compounds

2-amino-3-(2-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714819
2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile
CID 104714998
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
2-amino-3-(3-chloro-4-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714818
2-amino-3-(3-iodophenyl)benzimidazole-5-carbonitrile
CID 104714764
5-amino-1-(4-ethoxyphenyl)benzimidazole-2-carbonitrile
CID 71520494
3-(4-ethoxyphenyl)-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81138533
2-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
2-amino-3-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 104715108
2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile (CID 104714758) is 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile is CCOc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1.
What is the InChIKey of 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile?
The InChIKey is ZDUQDGMQLFRCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-2-21-13-6-4-12(5-7-13)20-15-9-11(10-17)3-8-14(15)19-16(20)18/h3-9H,2H2,1H3,(H2,18,19).
What are the key properties of 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile?
2-amino-3-(4-ethoxyphenyl)benzimidazole-5-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 2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).