(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C17H19N3O2 — CID 58548909

IUPAC(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCNC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C17H19N3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-18-17(14)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,21)/b14-8+
InChIKeyZJCJKZPCLULAQX-RIYZIHGNSA-N
MW297.36 g/mol
LogP2.48
Rot. Bonds3

About (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 58548909) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID58548909
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCNC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C17H19N3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-18-17(14)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,21)/b14-8+
InChIKeyZJCJKZPCLULAQX-RIYZIHGNSA-N
XLogP2.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane
CID 143996347
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
CID 66960918
1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 67067335
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one
CID 59170902
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one
CID 66961525
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90776615
5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
CID 77334681

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 58548909) is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCNC2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is ZJCJKZPCLULAQX-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-18-17(14)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,18,21)/b14-8+.
What are the key properties of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 297.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 58548909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).