1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one

C14H19N3O4 — CID 20616566

IUPAC1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
SMILESCC(=O)CNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-11(18)9-15-13-3-2-12(8-14(13)17(19)20)10-16-4-6-21-7-5-16/h2-3,8,15H,4-7,9-10H2,1H3
InChIKeyJLCVGIWJPGENEY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.43
Rot. Bonds6

About 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one

1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one (PubChem CID 20616566) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one.

Molecular Properties

Compound Name1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
PubChem CID20616566
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
SMILESCC(=O)CNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-11(18)9-15-13-3-2-12(8-14(13)17(19)20)10-16-4-6-21-7-5-16/h2-3,8,15H,4-7,9-10H2,1H3
InChIKeyJLCVGIWJPGENEY-UHFFFAOYSA-N
XLogP1.43
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.43
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

4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
CID 175104763
(2R,3R,4R,5S)-2-[methyl-[6-[4-(morpholin-4-ylmethyl)-2-nitroanilino]hexyl]amino]hexane-1,3,4,5-tetrol
CID 163945471
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-4-ol
CID 62244985
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitrothiophene-2-carboxamide
CID 39643717

Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one?
The IUPAC name of 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one (CID 20616566) is 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one.
What is the SMILES notation for 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one?
The canonical SMILES for 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one is CC(=O)CNc1ccc(CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one?
The InChIKey is JLCVGIWJPGENEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-11(18)9-15-13-3-2-12(8-14(13)17(19)20)10-16-4-6-21-7-5-16/h2-3,8,15H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one?
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one has a molecular weight of 293.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one is sourced from PubChem (CID 20616566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).