2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile

C17H14N4O — CID 3839843

IUPAC2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(NC=C(C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H14N4O/c1-22-14-6-4-5-13(9-14)19-11-12(10-18)17-20-15-7-2-3-8-16(15)21-17/h2-9,11,19H,1H3,(H,20,21)
InChIKeySIQKYQBWRDAWJQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.55
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile (PubChem CID 3839843) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
PubChem CID3839843
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(NC=C(C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H14N4O/c1-22-14-6-4-5-13(9-14)19-11-12(10-18)17-20-15-7-2-3-8-16(15)21-17/h2-9,11,19H,1H3,(H,20,21)
InChIKeySIQKYQBWRDAWJQ-UHFFFAOYSA-N
XLogP3.55
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
CID 5224748
2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
CID 3607081
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544206
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile (CID 3839843) is 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile is COc1cccc(NC=C(C#N)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile?
The InChIKey is SIQKYQBWRDAWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-22-14-6-4-5-13(9-14)19-11-12(10-18)17-20-15-7-2-3-8-16(15)21-17/h2-9,11,19H,1H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile has a molecular weight of 290.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 3839843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).