1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione

C25H29N3O4 — CID 53053323

IUPAC1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
SMILESCc1cccc(OCC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-19-6-5-9-22(16-19)32-18-23(29)26-12-10-21(11-13-26)28-15-14-27(24(30)25(28)31)17-20-7-3-2-4-8-20/h2-9,16,21H,10-15,17-18H2,1H3
InChIKeyXJNSYTYXLGNAGA-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.24
Rot. Bonds6

About 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione

1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione (PubChem CID 53053323) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
PubChem CID53053323
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
SMILESCc1cccc(OCC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-19-6-5-9-22(16-19)32-18-23(29)26-12-10-21(11-13-26)28-15-14-27(24(30)25(28)31)17-20-7-3-2-4-8-20/h2-9,16,21H,10-15,17-18H2,1H3
InChIKeyXJNSYTYXLGNAGA-UHFFFAOYSA-N
XLogP2.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-benzyl-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]imidazolidin-2-one
CID 50789384
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
2-(3-methylphenoxy)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46990972
2-(3-methylphenoxy)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 1360908
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 51327383
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152198
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione?
The IUPAC name of 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione (CID 53053323) is 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione is Cc1cccc(OCC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1.
What is the InChIKey of 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione?
The InChIKey is XJNSYTYXLGNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-19-6-5-9-22(16-19)32-18-23(29)26-12-10-21(11-13-26)28-15-14-27(24(30)25(28)31)17-20-7-3-2-4-8-20/h2-9,16,21H,10-15,17-18H2,1H3.
What are the key properties of 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione?
1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione is sourced from PubChem (CID 53053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).