3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C19H25BrN2O5 — CID 17079728

IUPAC3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C19H25BrN2O5/c1-12(2)6-9-27-17(23)11-15-18(24)21-7-8-22(15)19(25)13-4-5-16(26-3)14(20)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,21,24)
InChIKeyLRYZLPAUVNZJPT-UHFFFAOYSA-N
MW441.32 g/mol
LogP2.38
Rot. Bonds7

About 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17079728) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17079728
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Name3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C19H25BrN2O5/c1-12(2)6-9-27-17(23)11-15-18(24)21-7-8-22(15)19(25)13-4-5-16(26-3)14(20)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,21,24)
InChIKeyLRYZLPAUVNZJPT-UHFFFAOYSA-N
XLogP2.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 54793418
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141329
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
3-methylbutyl 2-[1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079987
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
3-methylbutyl 2-[1-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17189598
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17079728) is 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate is COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br.
What is the InChIKey of 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is LRYZLPAUVNZJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-12(2)6-9-27-17(23)11-15-18(24)21-7-8-22(15)19(25)13-4-5-16(26-3)14(20)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,21,24).
What are the key properties of 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 441.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).