N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride

C14H17ClN4O2 — CID 137222864

IUPACN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride
SMILESCC(=NNC(=O)C[n+]1cc[nH]c1C)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C14H16N4O2.ClH/c1-10(12-3-5-13(19)6-4-12)16-17-14(20)9-18-8-7-15-11(18)2;/h3-8H,9H2,1-2H3,(H2,16,17,19,20);1H
InChIKeyXULOPMYUABVXQY-UHFFFAOYSA-N
MW308.77 g/mol
LogP-2.14
Rot. Bonds4

About N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride

N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride (PubChem CID 137222864) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride
PubChem CID137222864
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride
SMILESCC(=NNC(=O)C[n+]1cc[nH]c1C)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C14H16N4O2.ClH/c1-10(12-3-5-13(19)6-4-12)16-17-14(20)9-18-8-7-15-11(18)2;/h3-8H,9H2,1-2H3,(H2,16,17,19,20);1H
InChIKeyXULOPMYUABVXQY-UHFFFAOYSA-N
XLogP-2.14
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-1-(4-hydroxyphenyl)ethylideneamino]nonanediamide
CID 136878224
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-methylbutanamide
CID 135799294
2-(4-fluorophenyl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135472799
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]pentanamide
CID 135799262
2-(3-hydroxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135734295
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135625886
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 914096
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135922797
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 136661545
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 969299
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135650829

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride?
The IUPAC name of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride (CID 137222864) is N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride?
The canonical SMILES for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride is CC(=NNC(=O)C[n+]1cc[nH]c1C)c1ccc(O)cc1.[Cl-].
What is the InChIKey of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride?
The InChIKey is XULOPMYUABVXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.ClH/c1-10(12-3-5-13(19)6-4-12)16-17-14(20)9-18-8-7-15-11(18)2;/h3-8H,9H2,1-2H3,(H2,16,17,19,20);1H.
What are the key properties of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride?
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride has a molecular weight of 308.77 g/mol, XLogP of -2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1H-imidazol-3-ium-3-yl)acetamide chloride is sourced from PubChem (CID 137222864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).