1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide

C19H16N2O3 — CID 75364438

IUPAC1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCc1ccccc1Oc1ccccc1)c1cccc[n+]1[O-]
InChIInChI=1S/C19H16N2O3/c22-19(17-11-6-7-13-21(17)23)20-14-15-8-4-5-12-18(15)24-16-9-2-1-3-10-16/h1-13H,14H2,(H,20,22)
InChIKeyBXRDLQJBRGFULS-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.04
Rot. Bonds5

About 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide

1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide (PubChem CID 75364438) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide
PubChem CID75364438
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide
SMILESO=C(NCc1ccccc1Oc1ccccc1)c1cccc[n+]1[O-]
InChIInChI=1S/C19H16N2O3/c22-19(17-11-6-7-13-21(17)23)20-14-15-8-4-5-12-18(15)24-16-9-2-1-3-10-16/h1-13H,14H2,(H,20,22)
InChIKeyBXRDLQJBRGFULS-UHFFFAOYSA-N
XLogP3.04
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
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CID 70978530
N-[(2-phenoxyphenyl)methyl]oxirane-2-carboxamide
CID 154880106
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975121
3-(methanesulfonamido)-N-[(2-phenoxyphenyl)methyl]propanamide
CID 51097793
3,4-dimethyl-6-oxo-N-[(2-phenoxyphenyl)methyl]-1H-pyridazine-5-carboxamide
CID 71936013
2-(cyclopropylmethylamino)-N-[(2-phenoxyphenyl)methyl]acetamide
CID 119756337
3-acetyl-N-[(2-methoxyphenyl)methyl]-2-phenoxybenzamide
CID 174408335
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471
1-[[2-(4-fluorophenyl)acetyl]amino]-3-[(2-phenoxyphenyl)methyl]urea
CID 60600547
1-ethyl-1-(2-hydroxyethyl)-3-[(2-phenoxyphenyl)methyl]urea
CID 110909282
1-methyl-1-(oxan-4-yl)-3-[(2-phenoxyphenyl)methyl]urea
CID 71866432

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide (CID 75364438) is 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide is O=C(NCc1ccccc1Oc1ccccc1)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide?
The InChIKey is BXRDLQJBRGFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-19(17-11-6-7-13-21(17)23)20-14-15-8-4-5-12-18(15)24-16-9-2-1-3-10-16/h1-13H,14H2,(H,20,22).
What are the key properties of 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide?
1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[(2-phenoxyphenyl)methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75364438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).