3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

C17H16N4O2 — CID 135517145

IUPAC3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c22-14-7-5-13(6-8-14)11-19-20-17(23)9-10-21-12-18-15-3-1-2-4-16(15)21/h1-8,11-12,22H,9-10H2,(H,20,23)/b19-11+
InChIKeyXKKVEKNKHHDPLE-YBFXNURJSA-N
MW308.34 g/mol
LogP2.28
Rot. Bonds5

About 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135517145) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135517145
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c22-14-7-5-13(6-8-14)11-19-20-17(23)9-10-21-12-18-15-3-1-2-4-16(15)21/h1-8,11-12,22H,9-10H2,(H,20,23)/b19-11+
InChIKeyXKKVEKNKHHDPLE-YBFXNURJSA-N
XLogP2.28
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Desmethylastemizole
CID 155805
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(3-methoxybenzylidene)propanehydrazide
CID 6889114
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(3-methoxybenzylidene)-2-methylpropanehydrazide
CID 9633573
Phenol, 4-((2-(4-hydroxyphenyl)-1H-benzimidazol-1-yl)methyl)-
CID 373076
N'-((2-HO-1-Naphthyl)methylene)-2-(2-methyl-1H-benzimidazol-1-YL)acetohydrazide
CID 135679853
4-(2-Butyl-benzoimidazol-1-ylmethyl)-phenol
CID 15288898
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(2-methoxybenzylidene)propanehydrazide
CID 6889160
3-(4-hydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135439478
(Z)-N'-(1-(4-hydroxyphenyl)ethylidene)-2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetohydrazide
CID 135455136
1-ethyl-N'-[(E)-(4-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-5-carbohydrazide
CID 135497945
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(2-hydroxybenzylidene)propanehydrazide
CID 135517132

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (CID 135517145) is 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is XKKVEKNKHHDPLE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-14-7-5-13(6-8-14)11-19-20-17(23)9-10-21-12-18-15-3-1-2-4-16(15)21/h1-8,11-12,22H,9-10H2,(H,20,23)/b19-11+.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 308.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135517145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).