N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

C17H18ClN3O2 — CID 135576792

IUPACN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESC=CCc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1O.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-2-7-14-8-6-9-15(17(14)22)12-18-19-16(21)13-20-10-4-3-5-11-20;/h2-6,8-12H,1,7,13H2,(H-,18,19,21,22);1H
InChIKeyWYLZPKUIWRGJLU-UHFFFAOYSA-N
MW331.80 g/mol
LogP-1.44
Rot. Bonds6

About N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride

N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 135576792) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID135576792
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESC=CCc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1O.[Cl-]
InChIInChI=1S/C17H17N3O2.ClH/c1-2-7-14-8-6-9-15(17(14)22)12-18-19-16(21)13-20-10-4-3-5-11-20;/h2-6,8-12H,1,7,13H2,(H-,18,19,21,22);1H
InChIKeyWYLZPKUIWRGJLU-UHFFFAOYSA-N
XLogP-1.44
TPSA65.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

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CID 135400471
Salicylaldehyde isonicotinoyl hydrazone
CID 10323
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N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-pyridylacetamide, chloride
CID 24211106
N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]-N'-(2-pyridyl)ethane-1,2-diamide
CID 135411914
2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxo-N-(2-pyridinylmethyl)acetamide
CID 135411993
N-[1-(2-hydroxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 235705
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 135875941
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 135875942
1-[5-(2-hydroxyphenyl)-3-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 3159801
N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 45483056
3-oxo-3-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-N-(pyridin-3-ylmethyl)propanamide
CID 135452794

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride (CID 135576792) is N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is C=CCc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1O.[Cl-].
What is the InChIKey of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is WYLZPKUIWRGJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.ClH/c1-2-7-14-8-6-9-15(17(14)22)12-18-19-16(21)13-20-10-4-3-5-11-20;/h2-6,8-12H,1,7,13H2,(H-,18,19,21,22);1H.
What are the key properties of N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 331.80 g/mol, XLogP of -1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 135576792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).