2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one

C17H23N3O5 — CID 133365689

IUPAC2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(=O)c1ccc(NC(C(=O)N2CCOCC2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-11(2)16(17(22)19-6-8-25-9-7-19)18-14-5-4-13(12(3)21)10-15(14)20(23)24/h4-5,10-11,16,18H,6-9H2,1-3H3
InChIKeyZDGLHZGYKMMRCE-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.09
Rot. Bonds6

About 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one

2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one (PubChem CID 133365689) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
PubChem CID133365689
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
SMILESCC(=O)c1ccc(NC(C(=O)N2CCOCC2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-11(2)16(17(22)19-6-8-25-9-7-19)18-14-5-4-13(12(3)21)10-15(14)20(23)24/h4-5,10-11,16,18H,6-9H2,1-3H3
InChIKeyZDGLHZGYKMMRCE-UHFFFAOYSA-N
XLogP2.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 97019129
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one (CID 133365689) is 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one is CC(=O)c1ccc(NC(C(=O)N2CCOCC2)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is ZDGLHZGYKMMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(2)16(17(22)19-6-8-25-9-7-19)18-14-5-4-13(12(3)21)10-15(14)20(23)24/h4-5,10-11,16,18H,6-9H2,1-3H3.
What are the key properties of 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one?
2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 133365689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).