methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate

C22H22N4O2 — CID 118732170

IUPACmethyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C(=O)OC)cc3[nH]2)cc1
InChIInChI=1S/C22H22N4O2/c1-4-26(5-2)18-9-6-15(7-10-18)12-17(14-23)21-24-19-11-8-16(22(27)28-3)13-20(19)25-21/h6-13H,4-5H2,1-3H3,(H,24,25)/b17-12+
InChIKeyXQHJYQXROWJQLU-SFQUDFHCSA-N
MW374.44 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 118732170) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate
PubChem CID118732170
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namemethyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate
SMILESCCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C(=O)OC)cc3[nH]2)cc1
InChIInChI=1S/C22H22N4O2/c1-4-26(5-2)18-9-6-15(7-10-18)12-17(14-23)21-24-19-11-8-16(22(27)28-3)13-20(19)25-21/h6-13H,4-5H2,1-3H3,(H,24,25)/b17-12+
InChIKeyXQHJYQXROWJQLU-SFQUDFHCSA-N
XLogP4.26
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate (CID 118732170) is methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate is CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccc(C(=O)OC)cc3[nH]2)cc1.
What is the InChIKey of methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is XQHJYQXROWJQLU-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-26(5-2)18-9-6-15(7-10-18)12-17(14-23)21-24-19-11-8-16(22(27)28-3)13-20(19)25-21/h6-13H,4-5H2,1-3H3,(H,24,25)/b17-12+.
What are the key properties of methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 118732170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).