[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C23H26N5O2+ — CID 135830549

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/p+1/b22-17-/t16-/m0/s1
InChIKeyJVEHDKKMKOIKBK-UDWOFDDZSA-O
MW404.49 g/mol
LogP2.51
Rot. Bonds6

About [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 135830549) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID135830549
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/p+1/b22-17-/t16-/m0/s1
InChIKeyJVEHDKKMKOIKBK-UDWOFDDZSA-O
XLogP2.51
TPSA106.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 135722613
2-[[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 135830552
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135625720
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9287578
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135774690
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
methyl 2-[4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylacetate
CID 137218009
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 135749515
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 135725607
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287598

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 135830549) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is JVEHDKKMKOIKBK-UDWOFDDZSA-O. The full InChI is InChI=1S/C23H25N5O2/c1-14-8-7-11-18(15(14)2)25-21(29)13-28(4)16(3)22(30)17(12-24)23-26-19-9-5-6-10-20(19)27-23/h5-11,16,30H,13H2,1-4H3,(H,25,29)(H,26,27)/p+1/b22-17-/t16-/m0/s1.
What are the key properties of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 404.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 135830549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).