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

C18H21N3O3 — CID 97024246

IUPACN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC[C@@H]1CN(c2ccccc2NC(=O)c2cccc[n+]2[O-])C[C@@H](C)O1
InChIInChI=1S/C18H21N3O3/c1-13-11-20(12-14(2)24-13)16-8-4-3-7-15(16)19-18(22)17-9-5-6-10-21(17)23/h3-10,13-14H,11-12H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyLIUPYPSJNKOMLC-ZIAGYGMSSA-N
MW327.38 g/mol
LogP2.19
Rot. Bonds3

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

N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 97024246) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID97024246
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESC[C@@H]1CN(c2ccccc2NC(=O)c2cccc[n+]2[O-])C[C@@H](C)O1
InChIInChI=1S/C18H21N3O3/c1-13-11-20(12-14(2)24-13)16-8-4-3-7-15(16)19-18(22)17-9-5-6-10-21(17)23/h3-10,13-14H,11-12H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyLIUPYPSJNKOMLC-ZIAGYGMSSA-N
XLogP2.19
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-ethylsulfonylacetamide
CID 94469385
N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 60533512
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide
CID 124882872
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 124618726
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-propylurea
CID 94154582
3-acetamido-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-fluorobenzamide
CID 94525443
(E)-N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-phenylprop-2-enamide
CID 60533436
(2S)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methylmorpholine-4-carboxamide
CID 94154647
1-(cyclopropylmethyl)-3-[2-(2,6-dimethylmorpholin-4-yl)phenyl]urea
CID 51085659
N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 94444100
1-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-(3-methoxypropyl)urea
CID 51085655
N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3,4,4-trimethylpentanamide
CID 86901306

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 97024246) is N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is C[C@@H]1CN(c2ccccc2NC(=O)c2cccc[n+]2[O-])C[C@@H](C)O1.
What is the InChIKey of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is LIUPYPSJNKOMLC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-11-20(12-14(2)24-13)16-8-4-3-7-15(16)19-18(22)17-9-5-6-10-21(17)23/h3-10,13-14H,11-12H2,1-2H3,(H,19,22)/t13-,14-/m1/s1.
What are the key properties of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 97024246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).