4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H29NO3 — CID 58481440

IUPAC4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCON1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C21H29NO3/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(25-4)8-6-16/h9-10,16-17,20H,5-8,11-12H2,1-4H3
InChIKeyNIMDGYJYTBAHOO-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.52
Rot. Bonds4

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

4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481440) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481440
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCON1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C21H29NO3/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(25-4)8-6-16/h9-10,16-17,20H,5-8,11-12H2,1-4H3
InChIKeyNIMDGYJYTBAHOO-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481440) is 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is CON1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1.
What is the InChIKey of 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is NIMDGYJYTBAHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13-9-14(2)19(15(3)10-13)20-18(23)12-17(21(20)24)11-16-5-7-22(25-4)8-6-16/h9-10,16-17,20H,5-8,11-12H2,1-4H3.
What are the key properties of 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 343.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxypiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).