(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one

C24H27N3OSe — CID 169047305

IUPAC(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H27N3OSe/c1-25-22(18-20-10-12-21(13-11-20)26-15-6-3-7-16-26)23(28)27(24(25)29)17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/b22-18+
InChIKeyVVEOVBPWPBFHTF-RELWKKBWSA-N
MW452.46 g/mol
LogP3.29
Rot. Bonds5

About (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one

(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one (PubChem CID 169047305) has the molecular formula C24H27N3OSe and a molecular weight of 452.46 g/mol. Its IUPAC name is (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one
PubChem CID169047305
Molecular FormulaC24H27N3OSe
Molecular Weight452.46 g/mol
Exact Mass453.13
IUPAC Name(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H27N3OSe/c1-25-22(18-20-10-12-21(13-11-20)26-15-6-3-7-16-26)23(28)27(24(25)29)17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/b22-18+
InChIKeyVVEOVBPWPBFHTF-RELWKKBWSA-N
XLogP3.29
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The IUPAC name of (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one (CID 169047305) is (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one is CN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The InChIKey is VVEOVBPWPBFHTF-RELWKKBWSA-N. The full InChI is InChI=1S/C24H27N3OSe/c1-25-22(18-20-10-12-21(13-11-20)26-15-6-3-7-16-26)23(28)27(24(25)29)17-14-19-8-4-2-5-9-19/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/b22-18+.
What are the key properties of (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
(5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one has a molecular weight of 452.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-3-(2-phenylethyl)-5-[(4-piperidin-1-ylphenyl)methylidene]-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 169047305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).