(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one

C20H28N2O5 — CID 110534024

IUPAC(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCOc1c(OCC)cc(/C=C2\CN(CCC)CCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O5/c1-4-8-21-9-7-18(23)16(14-21)11-15-12-17(22(24)25)20(27-10-5-2)19(13-15)26-6-3/h11-13H,4-10,14H2,1-3H3/b16-11+
InChIKeyKFOYDPKOCVEBQY-LFIBNONCSA-N
MW376.45 g/mol
LogP3.85
Rot. Bonds9

About (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110534024) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110534024
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCOc1c(OCC)cc(/C=C2\CN(CCC)CCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O5/c1-4-8-21-9-7-18(23)16(14-21)11-15-12-17(22(24)25)20(27-10-5-2)19(13-15)26-6-3/h11-13H,4-10,14H2,1-3H3/b16-11+
InChIKeyKFOYDPKOCVEBQY-LFIBNONCSA-N
XLogP3.85
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-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

(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-3-[(3-ethoxy-4-nonoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532362
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110532280
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 110534024) is (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCOc1c(OCC)cc(/C=C2\CN(CCC)CCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is KFOYDPKOCVEBQY-LFIBNONCSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-4-8-21-9-7-18(23)16(14-21)11-15-12-17(22(24)25)20(27-10-5-2)19(13-15)26-6-3/h11-13H,4-10,14H2,1-3H3/b16-11+.
What are the key properties of (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 376.45 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110534024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).