3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one

C24H25N3O2 — CID 66961525

IUPAC3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one
SMILESCOc1cc(C=C2CCC(c3ccccc3)N(C)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25N3O2/c1-17-15-27(16-25-17)22-11-9-18(14-23(22)29-3)13-20-10-12-21(26(2)24(20)28)19-7-5-4-6-8-19/h4-9,11,13-16,21H,10,12H2,1-3H3
InChIKeyVXZXSCLWDSXACV-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.57
Rot. Bonds4

About 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one

3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one (PubChem CID 66961525) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one
PubChem CID66961525
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one
SMILESCOc1cc(C=C2CCC(c3ccccc3)N(C)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H25N3O2/c1-17-15-27(16-25-17)22-11-9-18(14-23(22)29-3)13-20-10-12-21(26(2)24(20)28)19-7-5-4-6-8-19/h4-9,11,13-16,21H,10,12H2,1-3H3
InChIKeyVXZXSCLWDSXACV-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.57
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

(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-2-phenylpiperidine
CID 141128948
(3Z)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-phenyl-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 70662709
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 69072979
(3S,6E,8aS)-3-(3,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24780734
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 24781613
(3R,6E)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67463343
(3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67461496
(6R,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 67461426
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 158794853
(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid
CID 69069811

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one?
The IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one (CID 66961525) is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one?
The canonical SMILES for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one is COc1cc(C=C2CCC(c3ccccc3)N(C)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one?
The InChIKey is VXZXSCLWDSXACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-17-15-27(16-25-17)22-11-9-18(14-23(22)29-3)13-20-10-12-21(26(2)24(20)28)19-7-5-4-6-8-19/h4-9,11,13-16,21H,10,12H2,1-3H3.
What are the key properties of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one?
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one has a molecular weight of 387.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-methyl-6-phenylpiperidin-2-one is sourced from PubChem (CID 66961525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).