(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one

C15H18ClNO2 — CID 110539484

IUPAC(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCOc1ccc(/C=C2\CN(C)CCC2=O)cc1Cl
InChIInChI=1S/C15H18ClNO2/c1-3-19-15-5-4-11(9-13(15)16)8-12-10-17(2)7-6-14(12)18/h4-5,8-9H,3,6-7,10H2,1-2H3/b12-8+
InChIKeyHKHXPDANCJLBGR-XYOKQWHBSA-N
MW279.77 g/mol
LogP3.03
Rot. Bonds3

About (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 110539484) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID110539484
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCOc1ccc(/C=C2\CN(C)CCC2=O)cc1Cl
InChIInChI=1S/C15H18ClNO2/c1-3-19-15-5-4-11(9-13(15)16)8-12-10-17(2)7-6-14(12)18/h4-5,8-9H,3,6-7,10H2,1-2H3/b12-8+
InChIKeyHKHXPDANCJLBGR-XYOKQWHBSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110532280
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-3-[(3-ethoxy-4-nonoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532362
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 110539484) is (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one is CCOc1ccc(/C=C2\CN(C)CCC2=O)cc1Cl.
What is the InChIKey of (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is HKHXPDANCJLBGR-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-3-19-15-5-4-11(9-13(15)16)8-12-10-17(2)7-6-14(12)18/h4-5,8-9H,3,6-7,10H2,1-2H3/b12-8+.
What are the key properties of (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 279.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 110539484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).