3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one

C19H19N3O5 — CID 3123746

IUPAC3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one
SMILESCCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3
InChIKeyHWXXVUJFLTWVEW-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.87
Rot. Bonds5

About 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one

3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one (PubChem CID 3123746) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one
PubChem CID3123746
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one
SMILESCCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3
InChIKeyHWXXVUJFLTWVEW-UHFFFAOYSA-N
XLogP3.87
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.87
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

(3E,5E)-3,5-bis(4-nitrobenzylidene)piperidin-4-one
CID 5469266
(5R,7aR,11aR)-5-(4-nitrophenyl)-1-phenyl-5,7,7a,8-tetrahydropyrrolo[2,1-j]quinoxaline-3,6,9-trione
CID 145956355
N-cycloheptyl-2-(4-nitrophenyl)propanamide
CID 2944341
N-(1-Methyl-2-phenyl-ethyl)-2-(4-nitro-phenyl)-acetamide
CID 3104541
N-(1-benzylpiperidin-4-yl)-2-(2-nitrophenyl)acetamide
CID 2225138
3-N,2,6-trimethyl-4-(4-nitrophenyl)-5-N-[3-(4-phenylpiperidin-1-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
CID 9893246
rac-3-(4-Nitrophenylamino)-3-cyclohexyl-1-p-tolylpropan-1-one
CID 46906175
rac-3-(4-Nitrophenylamino)-3-cyclohexyl-1-phenylpropan-1-one
CID 46906256
N-[3-methyl-1-(4-nitrophenyl)-1-oxobutan-2-yl]benzamide
CID 70682601
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 302312
(3E,5E)-1-methyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one
CID 10619701
Cavutilide
CID 57331232

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one?
The IUPAC name of 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one (CID 3123746) is 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one.
What is the SMILES notation for 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one?
The canonical SMILES for 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one is CCC1C(=O)CC(c2ccc([N+](=O)[O-])cc2)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one?
The InChIKey is HWXXVUJFLTWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3.
What are the key properties of 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one?
3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one has a molecular weight of 369.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 3123746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).