(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one

C19H27NO3 — CID 110537750

IUPAC(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCCCOc1ccc(/C=C2\CN(C)CCC2=O)cc1OC
InChIInChI=1S/C19H27NO3/c1-4-5-6-11-23-18-8-7-15(13-19(18)22-3)12-16-14-20(2)10-9-17(16)21/h7-8,12-13H,4-6,9-11,14H2,1-3H3/b16-12+
InChIKeyJAJHLVCIOMMFCC-FOWTUZBSSA-N
MW317.43 g/mol
LogP3.55
Rot. Bonds7

About (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 110537750) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID110537750
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCCCOc1ccc(/C=C2\CN(C)CCC2=O)cc1OC
InChIInChI=1S/C19H27NO3/c1-4-5-6-11-23-18-8-7-15(13-19(18)22-3)12-16-14-20(2)10-9-17(16)21/h7-8,12-13H,4-6,9-11,14H2,1-3H3/b16-12+
InChIKeyJAJHLVCIOMMFCC-FOWTUZBSSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110539484
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
(3E)-1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]piperidin-4-one
CID 110534738
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
(2Z)-2-[(4-hexoxy-3-methoxyphenyl)methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823848

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 110537750) is (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one is CCCCCOc1ccc(/C=C2\CN(C)CCC2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is JAJHLVCIOMMFCC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-5-6-11-23-18-8-7-15(13-19(18)22-3)12-16-14-20(2)10-9-17(16)21/h7-8,12-13H,4-6,9-11,14H2,1-3H3/b16-12+.
What are the key properties of (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 317.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 110537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).