2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide

C15H17N2O2+ — CID 3658963

IUPAC2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide
SMILESCc1ccc(OCC(=O)Nc2ccc[nH+]c2)cc1C
InChIInChI=1S/C15H16N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-13-4-3-7-16-9-13/h3-9H,10H2,1-2H3,(H,17,18)/p+1
InChIKeyMGVZZEPOMGDYCH-UHFFFAOYSA-O
MW257.31 g/mol
LogP2.14
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide

2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide (PubChem CID 3658963) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide
PubChem CID3658963
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide
SMILESCc1ccc(OCC(=O)Nc2ccc[nH+]c2)cc1C
InChIInChI=1S/C15H16N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-13-4-3-7-16-9-13/h3-9H,10H2,1-2H3,(H,17,18)/p+1
InChIKeyMGVZZEPOMGDYCH-UHFFFAOYSA-O
XLogP2.14
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide (CID 3658963) is 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide is Cc1ccc(OCC(=O)Nc2ccc[nH+]c2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide?
The InChIKey is MGVZZEPOMGDYCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2/c1-11-5-6-14(8-12(11)2)19-10-15(18)17-13-4-3-7-16-9-13/h3-9H,10H2,1-2H3,(H,17,18)/p+1.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide?
2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide has a molecular weight of 257.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-pyridin-1-ium-3-ylacetamide is sourced from PubChem (CID 3658963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).