propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C21H31N3O5 — CID 54819626

IUPACpropyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccccc1NC(=O)CN1CCNC(=O)C1CC(=O)OCCC
InChIInChI=1S/C21H31N3O5/c1-3-5-13-28-18-9-7-6-8-16(18)23-19(25)15-24-11-10-22-21(27)17(24)14-20(26)29-12-4-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyNGKUILBDFZPXRP-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.95
Rot. Bonds11

About propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54819626) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54819626
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namepropyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccccc1NC(=O)CN1CCNC(=O)C1CC(=O)OCCC
InChIInChI=1S/C21H31N3O5/c1-3-5-13-28-18-9-7-6-8-16(18)23-19(25)15-24-11-10-22-21(27)17(24)14-20(26)29-12-4-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyNGKUILBDFZPXRP-UHFFFAOYSA-N
XLogP1.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
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 propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-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)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
methyl 2-[(2S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560991
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
propyl 2-[1-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819553
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883
propyl 2-[1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54820041
propyl 2-[1-[2-(heptylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819590

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54819626) is propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOc1ccccc1NC(=O)CN1CCNC(=O)C1CC(=O)OCCC.
What is the InChIKey of propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NGKUILBDFZPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-3-5-13-28-18-9-7-6-8-16(18)23-19(25)15-24-11-10-22-21(27)17(24)14-20(26)29-12-4-2/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 405.50 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54819626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).