4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C22H24N2O2 — CID 91508990

IUPAC4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESC/N=C/c1cccnc1CC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C22H24N2O2/c1-13-8-14(2)20(15(3)9-13)21-19(25)11-17(22(21)26)10-18-16(12-23-4)6-5-7-24-18/h5-9,12,17,21H,10-11H2,1-4H3/b23-12+
InChIKeyLFMIYVPZHCIDME-FSJBWODESA-N
MW348.45 g/mol
LogP3.54
Rot. Bonds4

About 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 91508990) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID91508990
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESC/N=C/c1cccnc1CC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C22H24N2O2/c1-13-8-14(2)20(15(3)9-13)21-19(25)11-17(22(21)26)10-18-16(12-23-4)6-5-7-24-18/h5-9,12,17,21H,10-11H2,1-4H3/b23-12+
InChIKeyLFMIYVPZHCIDME-FSJBWODESA-N
XLogP3.54
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 91508990) is 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is C/N=C/c1cccnc1CC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O.
What is the InChIKey of 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is LFMIYVPZHCIDME-FSJBWODESA-N. The full InChI is InChI=1S/C22H24N2O2/c1-13-8-14(2)20(15(3)9-13)21-19(25)11-17(22(21)26)10-18-16(12-23-4)6-5-7-24-18/h5-9,12,17,21H,10-11H2,1-4H3/b23-12+.
What are the key properties of 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 348.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methyliminomethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91508990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).