N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C17H20N3O3+ — CID 146021692

IUPACN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCCOc1cc(/C=N/NC(=O)C[n+]2ccccc2)ccc1OC
InChIInChI=1S/C17H19N3O3/c1-3-23-16-11-14(7-8-15(16)22-2)12-18-19-17(21)13-20-9-5-4-6-10-20/h4-12H,3,13H2,1-2H3/p+1/b18-12+
InChIKeyWIBTUGKJTGAFAM-LDADJPATSA-O
MW314.37 g/mol
LogP1.53
Rot. Bonds7

About N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 146021692) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID146021692
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC NameN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCCOc1cc(/C=N/NC(=O)C[n+]2ccccc2)ccc1OC
InChIInChI=1S/C17H19N3O3/c1-3-23-16-11-14(7-8-15(16)22-2)12-18-19-17(21)13-20-9-5-4-6-10-20/h4-12H,3,13H2,1-2H3/p+1/b18-12+
InChIKeyWIBTUGKJTGAFAM-LDADJPATSA-O
XLogP1.53
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3945217
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120925
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19655720
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-(2,4-dimethylphenoxy)-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 17018810

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 146021692) is N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is CCOc1cc(/C=N/NC(=O)C[n+]2ccccc2)ccc1OC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is WIBTUGKJTGAFAM-LDADJPATSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-3-23-16-11-14(7-8-15(16)22-2)12-18-19-17(21)13-20-9-5-4-6-10-20/h4-12H,3,13H2,1-2H3/p+1/b18-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 314.37 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 146021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).