3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C23H33BrN2O5 — CID 17189598

IUPAC3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)c(Br)c1
InChIInChI=1S/C23H33BrN2O5/c1-5-16(4)17-6-7-20(18(24)12-17)31-14-21(27)26-10-9-25-23(29)19(26)13-22(28)30-11-8-15(2)3/h6-7,12,15-16,19H,5,8-11,13-14H2,1-4H3,(H,25,29)
InChIKeyMIZBYXLONNVANR-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.65
Rot. Bonds10

About 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17189598) has the molecular formula C23H33BrN2O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17189598
Molecular FormulaC23H33BrN2O5
Molecular Weight497.43 g/mol
Exact Mass496.16
IUPAC Name3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)c(Br)c1
InChIInChI=1S/C23H33BrN2O5/c1-5-16(4)17-6-7-20(18(24)12-17)31-14-21(27)26-10-9-25-23(29)19(26)13-22(28)30-11-8-15(2)3/h6-7,12,15-16,19H,5,8-11,13-14H2,1-4H3,(H,25,29)
InChIKeyMIZBYXLONNVANR-UHFFFAOYSA-N
XLogP3.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-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

3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17079734
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
CID 17079709
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
benzyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350142
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17189598) is 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCC(C)c1ccc(OCC(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MIZBYXLONNVANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O5/c1-5-16(4)17-6-7-20(18(24)12-17)31-14-21(27)26-10-9-25-23(29)19(26)13-22(28)30-11-8-15(2)3/h6-7,12,15-16,19H,5,8-11,13-14H2,1-4H3,(H,25,29).
What are the key properties of 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 497.43 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17189598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).