(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one

C20H29NO3 — CID 110537029

IUPAC(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(OC(C)C)c(OCC)c2)C1
InChIInChI=1S/C20H29NO3/c1-5-10-21-11-9-18(22)17(14-21)12-16-7-8-19(24-15(3)4)20(13-16)23-6-2/h7-8,12-13,15H,5-6,9-11,14H2,1-4H3/b17-12+
InChIKeyWTUUFUPODYBGRZ-SFQUDFHCSA-N
MW331.46 g/mol
LogP3.94
Rot. Bonds7

About (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110537029) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110537029
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccc(OC(C)C)c(OCC)c2)C1
InChIInChI=1S/C20H29NO3/c1-5-10-21-11-9-18(22)17(14-21)12-16-7-8-19(24-15(3)4)20(13-16)23-6-2/h7-8,12-13,15H,5-6,9-11,14H2,1-4H3/b17-12+
InChIKeyWTUUFUPODYBGRZ-SFQUDFHCSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3-ethoxy-4-nonoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532362
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110539484
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 110537029) is (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2ccc(OC(C)C)c(OCC)c2)C1.
What is the InChIKey of (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is WTUUFUPODYBGRZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H29NO3/c1-5-10-21-11-9-18(22)17(14-21)12-16-7-8-19(24-15(3)4)20(13-16)23-6-2/h7-8,12-13,15H,5-6,9-11,14H2,1-4H3/b17-12+.
What are the key properties of (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 331.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110537029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).