2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide

C17H21N2O2+ — CID 8751158

IUPAC2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[n+]1cccc(O)c1
InChIInChI=1S/C17H20N2O2/c1-14(9-10-15-6-3-2-4-7-15)18-17(21)13-19-11-5-8-16(20)12-19/h2-8,11-12,14H,9-10,13H2,1H3,(H-,18,20,21)/p+1/t14-/m0/s1
InChIKeyXREMKNAOTYKUDP-AWEZNQCLSA-O
MW285.37 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 8751158) has the molecular formula C17H21N2O2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID8751158
Molecular FormulaC17H21N2O2+
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)C[n+]1cccc(O)c1
InChIInChI=1S/C17H20N2O2/c1-14(9-10-15-6-3-2-4-7-15)18-17(21)13-19-11-5-8-16(20)12-19/h2-8,11-12,14H,9-10,13H2,1H3,(H-,18,20,21)/p+1/t14-/m0/s1
InChIKeyXREMKNAOTYKUDP-AWEZNQCLSA-O
XLogP1.82
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.82
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

N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877131
2-(4-benzoylpyridin-1-ium-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 8859063
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
CID 8773586
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 8751158) is 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)C[n+]1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is XREMKNAOTYKUDP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H20N2O2/c1-14(9-10-15-6-3-2-4-7-15)18-17(21)13-19-11-5-8-16(20)12-19/h2-8,11-12,14H,9-10,13H2,1H3,(H-,18,20,21)/p+1/t14-/m0/s1.
What are the key properties of 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 285.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 8751158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).