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

C20H27N3O3 — CID 53063791

IUPAC1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
SMILESCc1ccc(CN2CCN(CC(=O)N3CCC(C)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(20(26)19(22)25)14-18(24)21-9-7-16(2)8-10-21/h3-6,16H,7-14H2,1-2H3
InChIKeyLZIYZQUAMLSWJR-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.42
Rot. Bonds4

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

1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione (PubChem CID 53063791) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
PubChem CID53063791
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione
SMILESCc1ccc(CN2CCN(CC(=O)N3CCC(C)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C20H27N3O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(20(26)19(22)25)14-18(24)21-9-7-16(2)8-10-21/h3-6,16H,7-14H2,1-2H3
InChIKeyLZIYZQUAMLSWJR-UHFFFAOYSA-N
XLogP1.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.42
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

N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836
N-benzyl-N-methyl-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063770
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063892
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014305
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
N-(3-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063837
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]piperazine-2,3-dione
CID 53063732
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione (CID 53063791) is 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione is Cc1ccc(CN2CCN(CC(=O)N3CCC(C)CC3)C(=O)C2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
The InChIKey is LZIYZQUAMLSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(20(26)19(22)25)14-18(24)21-9-7-16(2)8-10-21/h3-6,16H,7-14H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione?
1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 357.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 53063791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).