3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one

C22H21N3O5 — CID 3625549

IUPAC3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H21N3O5/c1-15(2)23-13-18(11-16-3-7-20(8-4-16)24(27)28)22(26)19(14-23)12-17-5-9-21(10-6-17)25(29)30/h3-12,15H,13-14H2,1-2H3
InChIKeyWOAADSLKCLHUDN-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.26
Rot. Bonds5

About 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one

3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one (PubChem CID 3625549) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
PubChem CID3625549
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H21N3O5/c1-15(2)23-13-18(11-16-3-7-20(8-4-16)24(27)28)22(26)19(14-23)12-17-5-9-21(10-6-17)25(29)30/h3-12,15H,13-14H2,1-2H3
InChIKeyWOAADSLKCLHUDN-UHFFFAOYSA-N
XLogP4.26
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 5018916
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
CID 42630858
(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 25198631
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The IUPAC name of 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one (CID 3625549) is 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one is CC(C)N1CC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The InChIKey is WOAADSLKCLHUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15(2)23-13-18(11-16-3-7-20(8-4-16)24(27)28)22(26)19(14-23)12-17-5-9-21(10-6-17)25(29)30/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one has a molecular weight of 407.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 3625549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).