4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid

C18H25BrN2O4 — CID 141128589

IUPAC4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)15-11-20(7-8-21(15)17(23)24)16(22)10-12-5-6-14(25-4)13(19)9-12/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,23,24)
InChIKeyLRMKCQFVBFXZHW-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.24
Rot. Bonds3

About 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 141128589) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID141128589
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Name4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCOc1ccc(CC(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)15-11-20(7-8-21(15)17(23)24)16(22)10-12-5-6-14(25-4)13(19)9-12/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,23,24)
InChIKeyLRMKCQFVBFXZHW-UHFFFAOYSA-N
XLogP3.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid 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

2-(3-bromo-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110767784
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 141128589) is 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid is COc1ccc(CC(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)cc1Br.
What is the InChIKey of 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is LRMKCQFVBFXZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)15-11-20(7-8-21(15)17(23)24)16(22)10-12-5-6-14(25-4)13(19)9-12/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,23,24).
What are the key properties of 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 413.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 141128589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).