[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone

C21H24N2O5 — CID 7439830

IUPAC[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-27-18-8-5-16(6-9-18)21(24)17-7-10-19(20(11-17)23(25)26)22-12-14(2)28-15(3)13-22/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyKAHMSWOQZLOBJQ-HUUCEWRRSA-N
MW384.43 g/mol
LogP3.84
Rot. Bonds6

About [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone

[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone (PubChem CID 7439830) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
PubChem CID7439830
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-4-27-18-8-5-16(6-9-18)21(24)17-7-10-19(20(11-17)23(25)26)22-12-14(2)28-15(3)13-22/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyKAHMSWOQZLOBJQ-HUUCEWRRSA-N
XLogP3.84
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(4-ethoxyphenyl)ethanone
CID 93026036
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 35784714
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 46559624

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone (CID 7439830) is [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2ccc(N3C[C@@H](C)O[C@H](C)C3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone?
The InChIKey is KAHMSWOQZLOBJQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-27-18-8-5-16(6-9-18)21(24)17-7-10-19(20(11-17)23(25)26)22-12-14(2)28-15(3)13-22/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone?
[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone has a molecular weight of 384.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 7439830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).