[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate

C16H23BrN2O2 — CID 174733919

IUPAC[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyHOJIECVQTFFKKB-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.07
Rot. Bonds3

About [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174733919) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174733919
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyHOJIECVQTFFKKB-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174742092
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
[4-(4-bromophenyl)sulfonylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174624537
[4-(4-bromophenyl)-4-fluoropiperidin-1-yl] 2,2-dimethylpropanoate
CID 174601526
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847697
[4-(3-bromopropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174567323
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
CID 142987472

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174733919) is [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HOJIECVQTFFKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-16(2,3)15(20)21-19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 355.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174733919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).