3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C19H25BrN2O5 — CID 17079734

IUPAC3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O5/c1-13(2)7-10-26-18(24)11-16-19(25)21-8-9-22(16)17(23)12-27-15-5-3-14(20)4-6-15/h3-6,13,16H,7-12H2,1-2H3,(H,21,25)
InChIKeyHKRALQCURCFGJA-UHFFFAOYSA-N
MW441.32 g/mol
LogP2.13
Rot. Bonds8

About 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17079734) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17079734
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Name3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O5/c1-13(2)7-10-26-18(24)11-16-19(25)21-8-9-22(16)17(23)12-27-15-5-3-14(20)4-6-15/h3-6,13,16H,7-12H2,1-2H3,(H,21,25)
InChIKeyHKRALQCURCFGJA-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 2-[1-(2-naphthalen-2-yloxyacetyl)-3-oxopiperazin-2-yl]acetate
CID 17079709
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
3-methylbutyl 2-[1-(2-cyclopentylacetyl)-3-oxopiperazin-2-yl]acetate
CID 54786079
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
3-methylbutyl 2-[1-(2,2-dimethylpropanoyl)-3-oxopiperazin-2-yl]acetate
CID 17079755
methyl 2-[1-[2-(4-acetylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 47014513
3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141329

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17079734) is 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is HKRALQCURCFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-13(2)7-10-26-18(24)11-16-19(25)21-8-9-22(16)17(23)12-27-15-5-3-14(20)4-6-15/h3-6,13,16H,7-12H2,1-2H3,(H,21,25).
What are the key properties of 3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 441.32 g/mol, XLogP of 2.13, 8 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-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).