1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione

C26H31N3O4 — CID 53053317

IUPAC1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(C(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-3-33-23-10-8-21(9-11-23)24(30)27-14-12-22(13-15-27)29-17-16-28(25(31)26(29)32)18-20-6-4-19(2)5-7-20/h4-11,22H,3,12-18H2,1-2H3
InChIKeyPWJUMDHCHFZHEF-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.87
Rot. Bonds6

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

1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53053317) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53053317
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCCOc1ccc(C(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-3-33-23-10-8-21(9-11-23)24(30)27-14-12-22(13-15-27)29-17-16-28(25(31)26(29)32)18-20-6-4-19(2)5-7-20/h4-11,22H,3,12-18H2,1-2H3
InChIKeyPWJUMDHCHFZHEF-UHFFFAOYSA-N
XLogP2.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.87
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

1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-ethylimidazolidin-2-one
CID 50789347
ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 53094534
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
CID 53053323
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-methylbenzenesulfonamide
CID 17497600
(4-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051394
N-(2-ethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098535
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione (CID 53053317) is 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione is CCOc1ccc(C(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1.
What is the InChIKey of 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is PWJUMDHCHFZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-33-23-10-8-21(9-11-23)24(30)27-14-12-22(13-15-27)29-17-16-28(25(31)26(29)32)18-20-6-4-19(2)5-7-20/h4-11,22H,3,12-18H2,1-2H3.
What are the key properties of 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53053317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).