1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione

C26H31N3O3 — CID 53063892

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccccc1CN1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1=O
InChIInChI=1S/C26H31N3O3/c1-20-7-5-6-10-23(20)18-28-15-16-29(26(32)25(28)31)19-24(30)27-13-11-22(12-14-27)17-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
InChIKeyFISCGZBMXRAVSK-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.65
Rot. Bonds6

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53063892) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53063892
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccccc1CN1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1=O
InChIInChI=1S/C26H31N3O3/c1-20-7-5-6-10-23(20)18-28-15-16-29(26(32)25(28)31)19-24(30)27-13-11-22(12-14-27)17-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
InChIKeyFISCGZBMXRAVSK-UHFFFAOYSA-N
XLogP2.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063899
1-[(2-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazolidin-2-one
CID 122174898
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
CID 53063791
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 136544103
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
CID 5182758
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-methylquinoxalin-2-one
CID 46295480
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)piperazin-2-one
CID 146124667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione (CID 53063892) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione is Cc1ccccc1CN1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)C(=O)C1=O.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is FISCGZBMXRAVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-20-7-5-6-10-23(20)18-28-15-16-29(26(32)25(28)31)19-24(30)27-13-11-22(12-14-27)17-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 433.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53063892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).