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

C23H31NO3 — CID 58481426

IUPAC4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCCC(=O)N1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C23H31NO3/c1-5-20(26)24-8-6-17(7-9-24)12-18-13-19(25)22(23(18)27)21-15(3)10-14(2)11-16(21)4/h10-11,17-18,22H,5-9,12-13H2,1-4H3
InChIKeyARAHDMBYFXYWCQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.89
Rot. Bonds4

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

4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481426) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481426
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCCC(=O)N1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C23H31NO3/c1-5-20(26)24-8-6-17(7-9-24)12-18-13-19(25)22(23(18)27)21-15(3)10-14(2)11-16(21)4/h10-11,17-18,22H,5-9,12-13H2,1-4H3
InChIKeyARAHDMBYFXYWCQ-UHFFFAOYSA-N
XLogP3.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481426) is 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is CCC(=O)N1CCC(CC2CC(=O)C(c3c(C)cc(C)cc3C)C2=O)CC1.
What is the InChIKey of 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is ARAHDMBYFXYWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-20(26)24-8-6-17(7-9-24)12-18-13-19(25)22(23(18)27)21-15(3)10-14(2)11-16(21)4/h10-11,17-18,22H,5-9,12-13H2,1-4H3.
What are the key properties of 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 369.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propanoylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).