[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C22H24N5O2+ — CID 135779728

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N5O2/c1-15-8-10-16(11-9-15)24-21(29)14-26(2)13-20(28)17(12-23)22-25-18-6-4-5-7-19(18)27(22)3/h4-11,28H,13-14H2,1-3H3,(H,24,29)/p+1/b20-17-
InChIKeyMPKWUGMCKQNQCJ-JZJYNLBNSA-O
MW390.47 g/mol
LogP1.83
Rot. Bonds6

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 135779728) has the molecular formula C22H24N5O2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID135779728
Molecular FormulaC22H24N5O2+
Molecular Weight390.47 g/mol
Exact Mass390.19
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N5O2/c1-15-8-10-16(11-9-15)24-21(29)14-26(2)13-20(28)17(12-23)22-25-18-6-4-5-7-19(18)27(22)3/h4-11,28H,13-14H2,1-3H3,(H,24,29)/p+1/b20-17-
InChIKeyMPKWUGMCKQNQCJ-JZJYNLBNSA-O
XLogP1.83
TPSA95.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.83
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'}

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Related Compounds

[(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-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 5421836
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 135820563
[(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)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 135779728) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is MPKWUGMCKQNQCJ-JZJYNLBNSA-O. The full InChI is InChI=1S/C22H23N5O2/c1-15-8-10-16(11-9-15)24-21(29)14-26(2)13-20(28)17(12-23)22-25-18-6-4-5-7-19(18)27(22)3/h4-11,28H,13-14H2,1-3H3,(H,24,29)/p+1/b20-17-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 390.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 135779728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).