3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one

C13H18N4O4 — CID 106749558

IUPAC3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
SMILESNc1cc(NCCC(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-11-9-10(1-2-12(11)17(19)20)15-4-3-13(18)16-5-7-21-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyMUVLRAHCZDJCFP-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.84
Rot. Bonds5

About 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one

3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one (PubChem CID 106749558) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
PubChem CID106749558
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
SMILESNc1cc(NCCC(=O)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-11-9-10(1-2-12(11)17(19)20)15-4-3-13(18)16-5-7-21-8-6-16/h1-2,9,15H,3-8,14H2
InChIKeyMUVLRAHCZDJCFP-UHFFFAOYSA-N
XLogP0.84
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(3-aminoanilino)-1-morpholin-4-ylpropan-1-one
CID 113411257
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 103080086
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 115669026
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898
3-(3-acetylanilino)-1-morpholin-4-ylpropan-1-one
CID 109015750
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
2-amino-5-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 115597294
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
CID 104712293

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one (CID 106749558) is 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one is Nc1cc(NCCC(=O)N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one?
The InChIKey is MUVLRAHCZDJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-11-9-10(1-2-12(11)17(19)20)15-4-3-13(18)16-5-7-21-8-6-16/h1-2,9,15H,3-8,14H2.
What are the key properties of 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one?
3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one has a molecular weight of 294.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 106749558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).