N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

C16H18N3O2+ — CID 4506053

IUPACN-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cccc(C(C)=NNC(=O)C[n+]2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c1-13(14-7-6-8-15(11-14)21-2)17-18-16(20)12-19-9-4-3-5-10-19/h3-11H,12H2,1-2H3/p+1
InChIKeyKLMZLLNBFZDWIJ-UHFFFAOYSA-O
MW284.34 g/mol
LogP1.52
Rot. Bonds5

About N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 4506053) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID4506053
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC NameN-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCOc1cccc(C(C)=NNC(=O)C[n+]2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c1-13(14-7-6-8-15(11-14)21-2)17-18-16(20)12-19-9-4-3-5-10-19/h3-11H,12H2,1-2H3/p+1
InChIKeyKLMZLLNBFZDWIJ-UHFFFAOYSA-O
XLogP1.52
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
[1-(3-methoxyphenyl)ethylideneamino]urea
CID 3676916
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 6132667
3,5-dimethoxy-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]benzamide
CID 9461084
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
2-(4-bromophenoxy)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 9359044
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5415380
N-[1-(3-methoxyphenyl)ethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 4133967
2-(4-chlorophenyl)sulfanyl-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 9121585
2-(4-benzylpiperazin-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 4162502
N'-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351520

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 4506053) is N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is COc1cccc(C(C)=NNC(=O)C[n+]2ccccc2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is KLMZLLNBFZDWIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-13(14-7-6-8-15(11-14)21-2)17-18-16(20)12-19-9-4-3-5-10-19/h3-11H,12H2,1-2H3/p+1.
What are the key properties of N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 284.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 4506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).