(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile

C20H20N4O — CID 118732156

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(CCO)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O/c1-2-24(11-12-25)17-9-7-15(8-10-17)13-16(14-21)20-22-18-5-3-4-6-19(18)23-20/h3-10,13,25H,2,11-12H2,1H3,(H,22,23)/b16-13+
InChIKeyDGDWORKYPDSFKZ-DTQAZKPQSA-N
MW332.41 g/mol
LogP3.45
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile (PubChem CID 118732156) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
PubChem CID118732156
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(CCO)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H20N4O/c1-2-24(11-12-25)17-9-7-15(8-10-17)13-16(14-21)20-22-18-5-3-4-6-19(18)23-20/h3-10,13,25H,2,11-12H2,1H3,(H,22,23)/b16-13+
InChIKeyDGDWORKYPDSFKZ-DTQAZKPQSA-N
XLogP3.45
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(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
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 118732167
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
CID 3152523
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 94380235

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile (CID 118732156) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile is CCN(CCO)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile?
The InChIKey is DGDWORKYPDSFKZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H20N4O/c1-2-24(11-12-25)17-9-7-15(8-10-17)13-16(14-21)20-22-18-5-3-4-6-19(18)23-20/h3-10,13,25H,2,11-12H2,1H3,(H,22,23)/b16-13+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile has a molecular weight of 332.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 118732156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).