[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

C23H28N4O5 — CID 55701387

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-2-3-15-31-21(29)17-5-7-19(8-6-17)26-20(28)16-32-22(30)18-9-13-27(14-10-18)23-24-11-4-12-25-23/h4-8,11-12,18H,2-3,9-10,13-16H2,1H3,(H,26,28)
InChIKeyZXXIKLHEUOXJNZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.83
Rot. Bonds9

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 55701387) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID55701387
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-2-3-15-31-21(29)17-5-7-19(8-6-17)26-20(28)16-32-22(30)18-9-13-27(14-10-18)23-24-11-4-12-25-23/h4-8,11-12,18H,2-3,9-10,13-16H2,1H3,(H,26,28)
InChIKeyZXXIKLHEUOXJNZ-UHFFFAOYSA-N
XLogP2.83
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701615
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
methyl 1-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]piperidine-4-carboxylate
CID 8741640
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701609
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7798928

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 55701387) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is ZXXIKLHEUOXJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-2-3-15-31-21(29)17-5-7-19(8-6-17)26-20(28)16-32-22(30)18-9-13-27(14-10-18)23-24-11-4-12-25-23/h4-8,11-12,18H,2-3,9-10,13-16H2,1H3,(H,26,28).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 55701387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).