1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione

C21H30N2O2 — CID 108942755

IUPAC1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30N2O2/c1-17-7-11-22(12-8-17)20(24)16-21(25)23-13-9-19(10-14-23)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3
InChIKeyWZZILIIRVDVZPM-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione

1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 108942755) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID108942755
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCN(C(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H30N2O2/c1-17-7-11-22(12-8-17)20(24)16-21(25)23-13-9-19(10-14-23)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3
InChIKeyWZZILIIRVDVZPM-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methylpiperidine-1-carboximidamide
CID 111549361
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(methylamino)acetamide;hydrochloride
CID 119778235
3-(4-benzylpiperidin-1-yl)-3-oxo-N-(3-phenylpropyl)propanamide
CID 108951179
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione (CID 108942755) is 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione is CC1CCN(C(=O)CC(=O)N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is WZZILIIRVDVZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-7-11-22(12-8-17)20(24)16-21(25)23-13-9-19(10-14-23)15-18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 342.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108942755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).