[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

C23H27N4O3+ — CID 135820563

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC
InChIInChI=1S/C23H26N4O3/c1-5-30-21-11-10-16(12-22(21)29-4)14-26(2)15-20(28)17(13-24)23-25-18-8-6-7-9-19(18)27(23)3/h6-12,28H,5,14-15H2,1-4H3/p+1/b20-17-
InChIKeyXGRXXUSCIYLHMP-JZJYNLBNSA-O
MW407.49 g/mol
LogP2.49
Rot. Bonds8

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 135820563) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID135820563
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC
InChIInChI=1S/C23H26N4O3/c1-5-30-21-11-10-16(12-22(21)29-4)14-26(2)15-20(28)17(13-24)23-25-18-8-6-7-9-19(18)27(23)3/h6-12,28H,5,14-15H2,1-4H3/p+1/b20-17-
InChIKeyXGRXXUSCIYLHMP-JZJYNLBNSA-O
XLogP2.49
TPSA84.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135779728
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135779736
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-(4-methylphenyl)acetate
CID 135550468
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135774690
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
(Z)-4-(2-chloro-4-nitrophenoxy)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135550434

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 135820563) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is XGRXXUSCIYLHMP-JZJYNLBNSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-5-30-21-11-10-16(12-22(21)29-4)14-26(2)15-20(28)17(13-24)23-25-18-8-6-7-9-19(18)27(23)3/h6-12,28H,5,14-15H2,1-4H3/p+1/b20-17-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 407.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 135820563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).