(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine

C18H24N4O4 — CID 170774321

IUPAC(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
SMILESCCOc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-5-25-18-7-16(21-9-12(2)26-13(3)10-21)15(6-17(18)22(23)24)14-8-19-20(4)11-14/h6-8,11-13H,5,9-10H2,1-4H3/t12-,13+
InChIKeyYRGCTPPSXYTWNG-BETUJISGSA-N
MW360.41 g/mol
LogP3.01
Rot. Bonds5

About (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine (PubChem CID 170774321) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
PubChem CID170774321
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
SMILESCCOc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O4/c1-5-25-18-7-16(21-9-12(2)26-13(3)10-21)15(6-17(18)22(23)24)14-8-19-20(4)11-14/h6-8,11-13H,5,9-10H2,1-4H3/t12-,13+
InChIKeyYRGCTPPSXYTWNG-BETUJISGSA-N
XLogP3.01
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
CID 7439830
methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
CID 166095370
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
CID 121280739
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate
CID 167564331
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
2-[(2S)-2,6-dimethylmorpholin-4-yl]-5-nitropyridin-4-amine
CID 154966522
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 166095609
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine (CID 170774321) is (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine is CCOc1cc(N2C[C@@H](C)O[C@@H](C)C2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
The InChIKey is YRGCTPPSXYTWNG-BETUJISGSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-5-25-18-7-16(21-9-12(2)26-13(3)10-21)15(6-17(18)22(23)24)14-8-19-20(4)11-14/h6-8,11-13H,5,9-10H2,1-4H3/t12-,13+.
What are the key properties of (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine?
(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine has a molecular weight of 360.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 170774321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).