3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one

C29H30N4O5 — CID 20850966

IUPAC3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
SMILESCc1ccc(CO/N=C/C2CN(c3ccc([N+](=O)[O-])cc3)CC(/C=N/OCc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N4O5/c1-21-3-7-23(8-4-21)19-37-30-15-25-17-32(27-11-13-28(14-12-27)33(35)36)18-26(29(25)34)16-31-38-20-24-9-5-22(2)6-10-24/h3-16,25-26H,17-20H2,1-2H3/b30-15+,31-16+
InChIKeyZCEWUNRDMDCCAA-KUGLDEIXSA-N
MW514.58 g/mol
LogP5.24
Rot. Bonds10

About 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one

3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one (PubChem CID 20850966) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
PubChem CID20850966
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
SMILESCc1ccc(CO/N=C/C2CN(c3ccc([N+](=O)[O-])cc3)CC(/C=N/OCc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H30N4O5/c1-21-3-7-23(8-4-21)19-37-30-15-25-17-32(27-11-13-28(14-12-27)33(35)36)18-26(29(25)34)16-31-38-20-24-9-5-22(2)6-10-24/h3-16,25-26H,17-20H2,1-2H3/b30-15+,31-16+
InChIKeyZCEWUNRDMDCCAA-KUGLDEIXSA-N
XLogP5.24
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
CID 3792108
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
(3S,4R)-3-methyl-4-[(4-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7308281
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
2-[4-(4-methylphenyl)piperazin-1-yl]-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 3758936

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The IUPAC name of 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one (CID 20850966) is 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one.
What is the SMILES notation for 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The canonical SMILES for 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one is Cc1ccc(CO/N=C/C2CN(c3ccc([N+](=O)[O-])cc3)CC(/C=N/OCc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The InChIKey is ZCEWUNRDMDCCAA-KUGLDEIXSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-21-3-7-23(8-4-21)19-37-30-15-25-17-32(27-11-13-28(14-12-27)33(35)36)18-26(29(25)34)16-31-38-20-24-9-5-22(2)6-10-24/h3-16,25-26H,17-20H2,1-2H3/b30-15+,31-16+.
What are the key properties of 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one has a molecular weight of 514.58 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 20850966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).