3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one

C21H24N2O4 — CID 11233987

IUPAC3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c24-21(19-4-2-1-3-5-19)14-20(16-23(25)26)18-8-6-17(7-9-18)15-22-10-12-27-13-11-22/h1-9,20H,10-16H2
InChIKeyAOXUIADXVCZYBC-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.15
Rot. Bonds8

About 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one

3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one (PubChem CID 11233987) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
PubChem CID11233987
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
SMILESO=C(CC(C[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c24-21(19-4-2-1-3-5-19)14-20(16-23(25)26)18-8-6-17(7-9-18)15-22-10-12-27-13-11-22/h1-9,20H,10-16H2
InChIKeyAOXUIADXVCZYBC-UHFFFAOYSA-N
XLogP3.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.15
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

(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
dilithium;4-benzylmorpholine;sulfite
CID 160525639
CID 59303659
CID 59303659
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
(3R)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylbutanamide
CID 26008683
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
2-[4-hydroxy-1-[(4-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-1-phenylethanone;hydrochloride
CID 67119934
1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
CID 21082578

Frequently Asked Questions

What is the IUPAC name of 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one?
The IUPAC name of 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one (CID 11233987) is 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one.
What is the SMILES notation for 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one?
The canonical SMILES for 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one is O=C(CC(C[N+](=O)[O-])c1ccc(CN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one?
The InChIKey is AOXUIADXVCZYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-21(19-4-2-1-3-5-19)14-20(16-23(25)26)18-8-6-17(7-9-18)15-22-10-12-27-13-11-22/h1-9,20H,10-16H2.
What are the key properties of 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one?
3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one has a molecular weight of 368.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one is sourced from PubChem (CID 11233987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).