(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride

C21H22ClN4- — CID 21208552

IUPAC(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1.[Cl-]
InChIInChI=1S/C21H22N4.ClH/c1-4-25(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)24-21;/h6-13H,4-5H2,1-3H3,(H,23,24);1H/p-1/b17-13+;
InChIKeyILJLCCGCADZAEQ-IWSIBTJSSA-M
MW365.89 g/mol
LogP1.79
Rot. Bonds5

About (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride

(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride (PubChem CID 21208552) has the molecular formula C21H22ClN4- and a molecular weight of 365.89 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
PubChem CID21208552
Molecular FormulaC21H22ClN4-
Molecular Weight365.89 g/mol
Exact Mass365.15
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1.[Cl-]
InChIInChI=1S/C21H22N4.ClH/c1-4-25(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)24-21;/h6-13H,4-5H2,1-3H3,(H,23,24);1H/p-1/b17-13+;
InChIKeyILJLCCGCADZAEQ-IWSIBTJSSA-M
XLogP1.79
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride (CID 21208552) is (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride is CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1.[Cl-].
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride?
The InChIKey is ILJLCCGCADZAEQ-IWSIBTJSSA-M. The full InChI is InChI=1S/C21H22N4.ClH/c1-4-25(5-2)18-9-7-16(8-10-18)13-17(14-22)21-23-19-11-6-15(3)12-20(19)24-21;/h6-13H,4-5H2,1-3H3,(H,23,24);1H/p-1/b17-13+;.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride?
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride has a molecular weight of 365.89 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride is sourced from PubChem (CID 21208552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).