1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one

C23H26N4OSe — CID 168858784

IUPAC1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(N4CCN(C)CC4)cc3)N(C)C2=[Se])cc1
InChIInChI=1S/C23H26N4OSe/c1-17-4-8-20(9-5-17)27-22(28)21(25(3)23(27)29)16-18-6-10-19(11-7-18)26-14-12-24(2)13-15-26/h4-11,16H,12-15H2,1-3H3
InChIKeyFWUFTAPLBRZGFN-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.32
Rot. Bonds3

About 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one

1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one (PubChem CID 168858784) has the molecular formula C23H26N4OSe and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one
PubChem CID168858784
Molecular FormulaC23H26N4OSe
Molecular Weight453.45 g/mol
Exact Mass454.13
IUPAC Name1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(N4CCN(C)CC4)cc3)N(C)C2=[Se])cc1
InChIInChI=1S/C23H26N4OSe/c1-17-4-8-20(9-5-17)27-22(28)21(25(3)23(27)29)16-18-6-10-19(11-7-18)26-14-12-24(2)13-15-26/h4-11,16H,12-15H2,1-3H3
InChIKeyFWUFTAPLBRZGFN-UHFFFAOYSA-N
XLogP2.32
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one?
The IUPAC name of 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one (CID 168858784) is 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3ccc(N4CCN(C)CC4)cc3)N(C)C2=[Se])cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one?
The InChIKey is FWUFTAPLBRZGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OSe/c1-17-4-8-20(9-5-17)27-22(28)21(25(3)23(27)29)16-18-6-10-19(11-7-18)26-14-12-24(2)13-15-26/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one?
1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one has a molecular weight of 453.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 168858784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).