butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate

C21H31N3O5 — CID 54828740

IUPACbutyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OC(C)C
InChIInChI=1S/C21H31N3O5/c1-4-5-12-28-20(26)13-17-21(27)22-10-11-24(17)19(25)14-23-16-8-6-7-9-18(16)29-15(2)3/h6-9,15,17,23H,4-5,10-14H2,1-3H3,(H,22,27)
InChIKeyBEXPRPMPJMFQAJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.95
Rot. Bonds10

About butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate

butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate (PubChem CID 54828740) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
PubChem CID54828740
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namebutyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OC(C)C
InChIInChI=1S/C21H31N3O5/c1-4-5-12-28-20(26)13-17-21(27)22-10-11-24(17)19(25)14-23-16-8-6-7-9-18(16)29-15(2)3/h6-9,15,17,23H,4-5,10-14H2,1-3H3,(H,22,27)
InChIKeyBEXPRPMPJMFQAJ-UHFFFAOYSA-N
XLogP1.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate 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

butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
CID 54823589
2-methylpropyl 2-[1-[2-(2-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810298
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
butyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54789910

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate (CID 54828740) is butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OC(C)C.
What is the InChIKey of butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate?
The InChIKey is BEXPRPMPJMFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-4-5-12-28-20(26)13-17-21(27)22-10-11-24(17)19(25)14-23-16-8-6-7-9-18(16)29-15(2)3/h6-9,15,17,23H,4-5,10-14H2,1-3H3,(H,22,27).
What are the key properties of butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate has a molecular weight of 405.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54828740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).