(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

C20H18Cl2N4 — CID 118732167

IUPAC(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C20H18Cl2N4/c1-3-26(4-2)15-7-5-13(6-8-15)9-14(12-23)20-24-18-10-16(21)17(22)11-19(18)25-20/h5-11H,3-4H2,1-2H3,(H,24,25)/b14-9+
InChIKeyZGHBQXCLKFJGQJ-NTEUORMPSA-N
MW385.30 g/mol
LogP5.78
Rot. Bonds5

About (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 118732167) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
PubChem CID118732167
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C20H18Cl2N4/c1-3-26(4-2)15-7-5-13(6-8-15)9-14(12-23)20-24-18-10-16(21)17(22)11-19(18)25-20/h5-11H,3-4H2,1-2H3,(H,24,25)/b14-9+
InChIKeyZGHBQXCLKFJGQJ-NTEUORMPSA-N
XLogP5.78
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
CID 118732156
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 94380235
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
(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-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3393102

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile (CID 118732167) is (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is CCN(CC)c1ccc(/C=C(\C#N)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
The InChIKey is ZGHBQXCLKFJGQJ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c1-3-26(4-2)15-7-5-13(6-8-15)9-14(12-23)20-24-18-10-16(21)17(22)11-19(18)25-20/h5-11H,3-4H2,1-2H3,(H,24,25)/b14-9+.
What are the key properties of (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile?
(E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 385.30 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 118732167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).