N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C16H18N3O4+ — CID 136886967

IUPACN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cc(/C=N\NC(=O)C[n+]2ccccc2)cc(OC)c1O
InChIInChI=1S/C16H17N3O4/c1-22-13-8-12(9-14(23-2)16(13)21)10-17-18-15(20)11-19-6-4-3-5-7-19/h3-10H,11H2,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyQGUOWHIPWKHFRR-UHFFFAOYSA-O
MW316.34 g/mol
LogP0.85
Rot. Bonds6

About N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 136886967) has the molecular formula C16H18N3O4+ and a molecular weight of 316.34 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID136886967
Molecular FormulaC16H18N3O4+
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC NameN-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cc(/C=N\NC(=O)C[n+]2ccccc2)cc(OC)c1O
InChIInChI=1S/C16H17N3O4/c1-22-13-8-12(9-14(23-2)16(13)21)10-17-18-15(20)11-19-6-4-3-5-7-19/h3-10H,11H2,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyQGUOWHIPWKHFRR-UHFFFAOYSA-O
XLogP0.85
TPSA84.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.85
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021692
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide
CID 166986771
2-(2,4-dimethylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135884298
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 136886967) is N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is COc1cc(/C=N\NC(=O)C[n+]2ccccc2)cc(OC)c1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is QGUOWHIPWKHFRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O4/c1-22-13-8-12(9-14(23-2)16(13)21)10-17-18-15(20)11-19-6-4-3-5-7-19/h3-10H,11H2,1-2H3,(H-,17,18,20,21)/p+1.
What are the key properties of N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 316.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 136886967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).