1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C24H24N4O5 — CID 3892275

IUPAC1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C24H24N4O5/c1-15-6-8-18(12-16(15)2)27-23(30)19(22(29)25-24(27)31)13-17-7-9-20(21(14-17)28(32)33)26-10-4-3-5-11-26/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,29,31)
InChIKeyLTOGMJHAAGOSLH-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.87
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3892275) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3892275
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C2=O)cc1C
InChIInChI=1S/C24H24N4O5/c1-15-6-8-18(12-16(15)2)27-23(30)19(22(29)25-24(27)31)13-17-7-9-20(21(14-17)28(32)33)26-10-4-3-5-11-26/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,29,31)
InChIKeyLTOGMJHAAGOSLH-UHFFFAOYSA-N
XLogP3.87
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350446
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
1-(3,4-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3298178
(4Z)-1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 5342899
1-(3-chloro-4-methylphenyl)-4-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 2868418
(5E)-1-(3,4-dimethylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2276165
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 40547423
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 880655
1-(3,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6833645
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3892275) is 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LTOGMJHAAGOSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-15-6-8-18(12-16(15)2)27-23(30)19(22(29)25-24(27)31)13-17-7-9-20(21(14-17)28(32)33)26-10-4-3-5-11-26/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,25,29,31).
What are the key properties of 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 448.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3892275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).