butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate

C23H33N3O6 — CID 54823027

IUPACbutyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H33N3O6/c1-2-3-12-31-22(28)14-20-23(29)24-10-11-26(20)15-21(27)25-17-6-8-18(9-7-17)32-16-19-5-4-13-30-19/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,29)(H,25,27)
InChIKeyIMXXBTTYAAEYSD-UHFFFAOYSA-N
MW447.53 g/mol
LogP1.72
Rot. Bonds11

About butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate

butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate (PubChem CID 54823027) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate
PubChem CID54823027
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namebutyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H33N3O6/c1-2-3-12-31-22(28)14-20-23(29)24-10-11-26(20)15-21(27)25-17-6-8-18(9-7-17)32-16-19-5-4-13-30-19/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,29)(H,25,27)
InChIKeyIMXXBTTYAAEYSD-UHFFFAOYSA-N
XLogP1.72
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
propyl 2-[3-oxo-1-[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]piperazin-2-yl]acetate
CID 54819765
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822312
2-[3-oxo-1-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]piperazin-2-yl]acetohydrazide
CID 54847688
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094
N-(4-heptoxyphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821326
propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819626
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate (CID 54823027) is butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The InChIKey is IMXXBTTYAAEYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-2-3-12-31-22(28)14-20-23(29)24-10-11-26(20)15-21(27)25-17-6-8-18(9-7-17)32-16-19-5-4-13-30-19/h6-9,19-20H,2-5,10-16H2,1H3,(H,24,29)(H,25,27).
What are the key properties of butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate has a molecular weight of 447.53 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).