(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C18H16N4 — CID 5421836

IUPAC(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H16N4/c1-13-7-9-15(10-8-13)20-12-14(11-19)18-21-16-5-3-4-6-17(16)22(18)2/h3-10,12,20H,1-2H3/b14-12-
InChIKeyICEBJEMXNCOHAB-OWBHPGMISA-N
MW288.35 g/mol
LogP3.86
Rot. Bonds3

About (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5421836) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID5421836
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H16N4/c1-13-7-9-15(10-8-13)20-12-14(11-19)18-21-16-5-3-4-6-17(16)22(18)2/h3-10,12,20H,1-2H3/b14-12-
InChIKeyICEBJEMXNCOHAB-OWBHPGMISA-N
XLogP3.86
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-cyano-2-(1-methylbenzimidazol-2-yl)ethenyl]amino]benzoate
CID 936936
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 4963114
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 729258
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
(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
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 5421836) is (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cc1ccc(N/C=C(/C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is ICEBJEMXNCOHAB-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16N4/c1-13-7-9-15(10-8-13)20-12-14(11-19)18-21-16-5-3-4-6-17(16)22(18)2/h3-10,12,20H,1-2H3/b14-12-.
What are the key properties of (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 288.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5421836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).