[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C23H27N4O3+ — CID 135749515

IUPAC[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-15(27(2)12-11-16-9-10-20(29-3)21(13-16)30-4)22(28)17(14-24)23-25-18-7-5-6-8-19(18)26-23/h5-10,13,15,28H,11-12H2,1-4H3,(H,25,26)/p+1/b22-17-/t15-/m1/s1
InChIKeyZTWKMXOLUAJFGY-XQEBGNCTSA-O
MW407.49 g/mol
LogP2.52
Rot. Bonds8

About [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 135749515) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID135749515
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H26N4O3/c1-15(27(2)12-11-16-9-10-20(29-3)21(13-16)30-4)22(28)17(14-24)23-25-18-7-5-6-8-19(18)26-23/h5-10,13,15,28H,11-12H2,1-4H3,(H,25,26)/p+1/b22-17-/t15-/m1/s1
InChIKeyZTWKMXOLUAJFGY-XQEBGNCTSA-O
XLogP2.52
TPSA95.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-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,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 135761663
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile
CID 135789175
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 135845691
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 135466116
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135625720
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135830549
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 135749515) is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)[C@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is ZTWKMXOLUAJFGY-XQEBGNCTSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-15(27(2)12-11-16-9-10-20(29-3)21(13-16)30-4)22(28)17(14-24)23-25-18-7-5-6-8-19(18)26-23/h5-10,13,15,28H,11-12H2,1-4H3,(H,25,26)/p+1/b22-17-/t15-/m1/s1.
What are the key properties of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 407.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 135749515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).