1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone

C19H20N2O4 — CID 133379432

IUPAC1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC(C)(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-14(22)15-8-9-17(18(12-15)21(23)24)20-10-11-25-19(2,13-20)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyAHTSHNJZSPOBKX-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone

1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone (PubChem CID 133379432) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
PubChem CID133379432
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCOC(C)(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-14(22)15-8-9-17(18(12-15)21(23)24)20-10-11-25-19(2,13-20)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyAHTSHNJZSPOBKX-UHFFFAOYSA-N
XLogP3.55
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133379436
1-[4-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-3-nitrophenyl]ethanone
CID 133479228
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
2-methyl-4-(2-methyl-6-nitrophenyl)-2-phenylmorpholine
CID 133379665
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
[3-nitro-4-[(3R)-2,2,3-trimethylmorpholin-4-yl]phenyl]-phenylmethanone
CID 100648196
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
N-benzhydrylidene-4-morpholin-4-yl-3-nitrobenzamide
CID 4277714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone (CID 133379432) is 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCOC(C)(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone?
The InChIKey is AHTSHNJZSPOBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-14(22)15-8-9-17(18(12-15)21(23)24)20-10-11-25-19(2,13-20)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone?
1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-2-phenylmorpholin-4-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 133379432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).