methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate

C19H16N4O2 — CID 936936

IUPACmethyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C19H16N4O2/c1-23-17-10-6-5-9-16(17)22-18(23)13(11-20)12-21-15-8-4-3-7-14(15)19(24)25-2/h3-10,12,21H,1-2H3
InChIKeyULFYJRUNGOLFFY-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate

methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate (PubChem CID 936936) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate
PubChem CID936936
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namemethyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C19H16N4O2/c1-23-17-10-6-5-9-16(17)22-18(23)13(11-20)12-21-15-8-4-3-7-14(15)19(24)25-2/h3-10,12,21H,1-2H3
InChIKeyULFYJRUNGOLFFY-UHFFFAOYSA-N
XLogP3.34
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 5421836
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
CID 71231613
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 729258
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
CID 108862234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate (CID 936936) is methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate is COC(=O)c1ccccc1NC=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate?
The InChIKey is ULFYJRUNGOLFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-23-17-10-6-5-9-16(17)22-18(23)13(11-20)12-21-15-8-4-3-7-14(15)19(24)25-2/h3-10,12,21H,1-2H3.
What are the key properties of methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate?
methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 936936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).