2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile

C17H16N4O — CID 82145002

IUPAC2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile
SMILESCCOc1ccc(-c2nc3ccccc3n2CC#N)cc1N
InChIInChI=1S/C17H16N4O/c1-2-22-16-8-7-12(11-13(16)19)17-20-14-5-3-4-6-15(14)21(17)10-9-18/h3-8,11H,2,10,19H2,1H3
InChIKeyCNIJIWBTLAUYFK-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile

2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile (PubChem CID 82145002) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile
PubChem CID82145002
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile
SMILESCCOc1ccc(-c2nc3ccccc3n2CC#N)cc1N
InChIInChI=1S/C17H16N4O/c1-2-22-16-8-7-12(11-13(16)19)17-20-14-5-3-4-6-15(14)21(17)10-9-18/h3-8,11H,2,10,19H2,1H3
InChIKeyCNIJIWBTLAUYFK-UHFFFAOYSA-N
XLogP3.21
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.21
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-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]ethanol
CID 82149308
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748514
2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520
5-[1-(aminomethyl)imidazo[1,5-a]pyridin-3-yl]-2-ethoxyaniline
CID 84760144
2-[2-(3-ethoxy-4-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20994244
2-amino-4-[1-(2-methoxyethyl)benzimidazol-2-yl]phenol
CID 136872120
2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole
CID 166648547
2-[2-(3-ethoxy-4-propoxyphenyl)benzimidazol-1-yl]acetic acid
CID 22684801
4-(1-ethylbenzimidazol-2-yl)-2-fluoroaniline
CID 63187870
2-fluoro-4-(1-propylbenzimidazol-2-yl)aniline
CID 63187871
2-(4-bromophenyl)-1-[2-(2-ethoxyphenoxy)ethyl]benzimidazole
CID 17001175
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
CID 39151486

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile (CID 82145002) is 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile is CCOc1ccc(-c2nc3ccccc3n2CC#N)cc1N.
What is the InChIKey of 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile?
The InChIKey is CNIJIWBTLAUYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-22-16-8-7-12(11-13(16)19)17-20-14-5-3-4-6-15(14)21(17)10-9-18/h3-8,11H,2,10,19H2,1H3.
What are the key properties of 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile?
2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-4-ethoxyphenyl)benzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 82145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).