N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

C19H23N3O4 — CID 99579980

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)COc3cccc[n+]3[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C19H23N3O4/c1-14-11-21(12-15(2)26-14)17-8-6-16(7-9-17)20-18(23)13-25-19-5-3-4-10-22(19)24/h3-10,14-15H,11-13H2,1-2H3,(H,20,23)/t14-,15+
InChIKeyQWCOVLDKTBQDQT-GASCZTMLSA-N
MW357.41 g/mol
LogP1.95
Rot. Bonds5

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (PubChem CID 99579980) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
PubChem CID99579980
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)COc3cccc[n+]3[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C19H23N3O4/c1-14-11-21(12-15(2)26-14)17-8-6-16(7-9-17)20-18(23)13-25-19-5-3-4-10-22(19)24/h3-10,14-15H,11-13H2,1-2H3,(H,20,23)/t14-,15+
InChIKeyQWCOVLDKTBQDQT-GASCZTMLSA-N
XLogP1.95
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-(4-methylsulfonylphenoxy)acetamide
CID 49151791
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354899
N-(3-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
CID 9354796
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7603952
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide
CID 71046184
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 49170952
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2125723
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(2-ethoxyethyl)urea
CID 94336084
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-methoxypropyl)urea
CID 94336259

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (CID 99579980) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is C[C@@H]1CN(c2ccc(NC(=O)COc3cccc[n+]3[O-])cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The InChIKey is QWCOVLDKTBQDQT-GASCZTMLSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14-11-21(12-15(2)26-14)17-8-6-16(7-9-17)20-18(23)13-25-19-5-3-4-10-22(19)24/h3-10,14-15H,11-13H2,1-2H3,(H,20,23)/t14-,15+.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide has a molecular weight of 357.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is sourced from PubChem (CID 99579980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).