(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one

C36H34N2O3 — CID 46258961

IUPAC(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)Oc3ccccc32)c1
InChIInChI=1S/C36H34N2O3/c1-26-8-7-11-30(22-26)25-38-32-12-5-6-13-33(32)41-34(36(38)40)24-28-14-16-31(17-15-28)35(39)37-20-18-29(19-21-37)23-27-9-3-2-4-10-27/h2-17,22,24,29H,18-21,23,25H2,1H3/b34-24+
InChIKeyWSPOEKYGSXXJBX-JGRMKTMXSA-N
MW542.68 g/mol
LogP7.06
Rot. Bonds6

About (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one

(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 46258961) has the molecular formula C36H34N2O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID46258961
Molecular FormulaC36H34N2O3
Molecular Weight542.68 g/mol
Exact Mass542.26
IUPAC Name(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)Oc3ccccc32)c1
InChIInChI=1S/C36H34N2O3/c1-26-8-7-11-30(22-26)25-38-32-12-5-6-13-33(32)41-34(36(38)40)24-28-14-16-31(17-15-28)35(39)37-20-18-29(19-21-37)23-27-9-3-2-4-10-27/h2-17,22,24,29H,18-21,23,25H2,1H3/b34-24+
InChIKeyWSPOEKYGSXXJBX-JGRMKTMXSA-N
XLogP7.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.06
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

2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 4245676
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92667007
4-[(4-chlorophenyl)methyl]-2-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzoxazin-3-one
CID 4518652
N-[2-[cyclohexyl(methyl)amino]ethyl]-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 67379188
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
CID 3665015
4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92667025
4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 92667166
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46258964
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
ethyl (3S)-1-[4-[(E)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoyl]piperidine-3-carboxylate
CID 98363009

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 46258961) is (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)Oc3ccccc32)c1.
What is the InChIKey of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WSPOEKYGSXXJBX-JGRMKTMXSA-N. The full InChI is InChI=1S/C36H34N2O3/c1-26-8-7-11-30(22-26)25-38-32-12-5-6-13-33(32)41-34(36(38)40)24-28-14-16-31(17-15-28)35(39)37-20-18-29(19-21-37)23-27-9-3-2-4-10-27/h2-17,22,24,29H,18-21,23,25H2,1H3/b34-24+.
What are the key properties of (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one?
(2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 542.68 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46258961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).