[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate

C16H23BrN2O3 — CID 175305204

IUPAC[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)ccc1N1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)15(20)22-19-9-7-18(8-10-19)13-6-5-12(17)11-14(13)21-4/h5-6,11H,7-10H2,1-4H3
InChIKeyJOKIRCALHUVMQG-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.08
Rot. Bonds3

About [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175305204) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID175305204
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(Br)ccc1N1CCN(OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O3/c1-16(2,3)15(20)22-19-9-7-18(8-10-19)13-6-5-12(17)11-14(13)21-4/h5-6,11H,7-10H2,1-4H3
InChIKeyJOKIRCALHUVMQG-UHFFFAOYSA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919
[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174775054
[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174624537
[4-(6-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174614441
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838
[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
CID 146273207
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174688273
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
2-(4-bromo-2-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 67479314
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 175305204) is [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate is COc1cc(Br)ccc1N1CCN(OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is JOKIRCALHUVMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-16(2,3)15(20)22-19-9-7-18(8-10-19)13-6-5-12(17)11-14(13)21-4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 371.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175305204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).