(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile

C21H18N4 — CID 134093610

IUPAC(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc3ccccc3[nH]2)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H18N4/c1-3-25-19-10-8-14(2)12-15(19)9-11-20(25)16(13-22)21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H,23,24)/b20-16+
InChIKeyYCDJAYOEPJBURW-CAPFRKAQSA-N
MW326.40 g/mol
LogP4.66
Rot. Bonds2

About (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile

(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile (PubChem CID 134093610) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile
PubChem CID134093610
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc3ccccc3[nH]2)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H18N4/c1-3-25-19-10-8-14(2)12-15(19)9-11-20(25)16(13-22)21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H,23,24)/b20-16+
InChIKeyYCDJAYOEPJBURW-CAPFRKAQSA-N
XLogP4.66
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile
CID 4227061
2-[(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 6526426
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)but-2-enenitrile
CID 135761746
2-(1H-benzimidazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
CID 4021055
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylbut-2-enenitrile
CID 135415497

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile (CID 134093610) is (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile is CCN1/C(=C(\C#N)c2nc3ccccc3[nH]2)C=Cc2cc(C)ccc21.
What is the InChIKey of (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile?
The InChIKey is YCDJAYOEPJBURW-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H18N4/c1-3-25-19-10-8-14(2)12-15(19)9-11-20(25)16(13-22)21-23-17-6-4-5-7-18(17)24-21/h4-12H,3H2,1-2H3,(H,23,24)/b20-16+.
What are the key properties of (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile?
(2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1H-benzimidazol-2-yl)-2-(1-ethyl-6-methylquinolin-2-ylidene)acetonitrile is sourced from PubChem (CID 134093610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).