(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

C19H19ClN4 — CID 163327257

IUPAC(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(N(C)C)cc3)[nH]c2c1.Cl
InChIInChI=1S/C19H18N4.ClH/c1-13-4-9-17-18(10-13)22-19(21-17)15(12-20)11-14-5-7-16(8-6-14)23(2)3;/h4-11H,1-3H3,(H,21,22);1H/b15-11-;
InChIKeyUTQBYFYHWSDBIE-PNCOJPCNSA-N
MW338.84 g/mol
LogP4.42
Rot. Bonds3

About (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (PubChem CID 163327257) has the molecular formula C19H19ClN4 and a molecular weight of 338.84 g/mol. Its IUPAC name is (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
PubChem CID163327257
Molecular FormulaC19H19ClN4
Molecular Weight338.84 g/mol
Exact Mass338.13
IUPAC Name(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
SMILESCc1ccc2nc(/C(C#N)=C\c3ccc(N(C)C)cc3)[nH]c2c1.Cl
InChIInChI=1S/C19H18N4.ClH/c1-13-4-9-17-18(10-13)22-19(21-17)15(12-20)11-14-5-7-16(8-6-14)23(2)3;/h4-11H,1-3H3,(H,21,22);1H/b15-11-;
InChIKeyUTQBYFYHWSDBIE-PNCOJPCNSA-N
XLogP4.42
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.42
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
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 94380235
3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3393102
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3963933
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 124549615
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886
2-(6-methyl-1H-benzimidazol-2-yl)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5032048
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 171151405

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (CID 163327257) is (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is Cc1ccc2nc(/C(C#N)=C\c3ccc(N(C)C)cc3)[nH]c2c1.Cl.
What is the InChIKey of (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The InChIKey is UTQBYFYHWSDBIE-PNCOJPCNSA-N. The full InChI is InChI=1S/C19H18N4.ClH/c1-13-4-9-17-18(10-13)22-19(21-17)15(12-20)11-14-5-7-16(8-6-14)23(2)3;/h4-11H,1-3H3,(H,21,22);1H/b15-11-;.
What are the key properties of (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride has a molecular weight of 338.84 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 163327257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).