N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide

C15H17N2O2+ — CID 3578527

IUPACN-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C15H16N2O2/c1-17-10-2-3-13(11-17)15(19)16-9-8-12-4-6-14(18)7-5-12/h2-7,10-11H,8-9H2,1H3,(H-,16,18,19)/p+1
InChIKeyVYELFLJYZOPGLF-UHFFFAOYSA-O
MW257.31 g/mol
LogP1.19
Rot. Bonds4

About N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide (PubChem CID 3578527) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
PubChem CID3578527
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C15H16N2O2/c1-17-10-2-3-13(11-17)15(19)16-9-8-12-4-6-14(18)7-5-12/h2-7,10-11H,8-9H2,1H3,(H-,16,18,19)/p+1
InChIKeyVYELFLJYZOPGLF-UHFFFAOYSA-O
XLogP1.19
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535
N-[2-(4-hydroxyphenyl)ethyl]naphthalene-2-carboxamide
CID 6624490
N-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 172913635
3-(3-acetylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 117084824
[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate
CID 14750685
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]-4-iodobenzamide
CID 103738158
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-hydrazinyl-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbenzamide
CID 63211606
2,6-difluoro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 61017284

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide (CID 3578527) is N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide is C[n+]1cccc(C(=O)NCCc2ccc(O)cc2)c1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide?
The InChIKey is VYELFLJYZOPGLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2/c1-17-10-2-3-13(11-17)15(19)16-9-8-12-4-6-14(18)7-5-12/h2-7,10-11H,8-9H2,1H3,(H-,16,18,19)/p+1.
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide has a molecular weight of 257.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 3578527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).