tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate

C24H39BrN2O2 — CID 71130412

IUPACtert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
SMILESCCCC(CCC(C)C)c1cc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39BrN2O2/c1-7-8-19(10-9-18(2)3)21-17-20(25)11-12-22(21)26-13-15-27(16-14-26)23(28)29-24(4,5)6/h11-12,17-19H,7-10,13-16H2,1-6H3
InChIKeyJXAWFKAWWHDKEU-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.83
Rot. Bonds7

About tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate (PubChem CID 71130412) has the molecular formula C24H39BrN2O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
PubChem CID71130412
Molecular FormulaC24H39BrN2O2
Molecular Weight467.49 g/mol
Exact Mass466.22
IUPAC Nametert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
SMILESCCCC(CCC(C)C)c1cc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39BrN2O2/c1-7-8-19(10-9-18(2)3)21-17-20(25)11-12-22(21)26-13-15-27(16-14-26)23(28)29-24(4,5)6/h11-12,17-19H,7-10,13-16H2,1-6H3
InChIKeyJXAWFKAWWHDKEU-UHFFFAOYSA-N
XLogP6.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82956165
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CID 169336537
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate (CID 71130412) is tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate is CCCC(CCC(C)C)c1cc(Br)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is JXAWFKAWWHDKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN2O2/c1-7-8-19(10-9-18(2)3)21-17-20(25)11-12-22(21)26-13-15-27(16-14-26)23(28)29-24(4,5)6/h11-12,17-19H,7-10,13-16H2,1-6H3.
What are the key properties of tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 71130412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).