[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C17H22N5O2+ — CID 135625720

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N5O2/c1-11(2)19-16(24)10-22(3)9-15(23)12(8-18)17-20-13-6-4-5-7-14(13)21-17/h4-7,11,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/p+1/b15-12-
InChIKeyPBIGWUTYUCOADK-QINSGFPZSA-O
MW328.40 g/mol
LogP0.39
Rot. Bonds6

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 135625720) has the molecular formula C17H22N5O2+ and a molecular weight of 328.40 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID135625720
Molecular FormulaC17H22N5O2+
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N5O2/c1-11(2)19-16(24)10-22(3)9-15(23)12(8-18)17-20-13-6-4-5-7-14(13)21-17/h4-7,11,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/p+1/b15-12-
InChIKeyPBIGWUTYUCOADK-QINSGFPZSA-O
XLogP0.39
TPSA106.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 50.39
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'}

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium 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-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 135761741
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
[(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)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
CID 135761708
[(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]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135830549
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 5202838

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 135625720) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)C/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is PBIGWUTYUCOADK-QINSGFPZSA-O. The full InChI is InChI=1S/C17H21N5O2/c1-11(2)19-16(24)10-22(3)9-15(23)12(8-18)17-20-13-6-4-5-7-14(13)21-17/h4-7,11,23H,9-10H2,1-3H3,(H,19,24)(H,20,21)/p+1/b15-12-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 328.40 g/mol, XLogP of 0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 135625720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).