tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate

C27H37BrN2O3 — CID 171083485

IUPACtert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(Oc2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1
InChIInChI=1S/C27H37BrN2O3/c1-20(2)22-11-12-25(24(28)19-22)32-23-10-6-8-21(18-23)9-7-13-29-14-16-30(17-15-29)26(31)33-27(3,4)5/h6,8,10-12,18-20H,7,9,13-17H2,1-5H3
InChIKeySCEDNRLXBHZFGF-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.85
Rot. Bonds7

About tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 171083485) has the molecular formula C27H37BrN2O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate
PubChem CID171083485
Molecular FormulaC27H37BrN2O3
Molecular Weight517.51 g/mol
Exact Mass516.20
IUPAC Nametert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(Oc2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1
InChIInChI=1S/C27H37BrN2O3/c1-20(2)22-11-12-25(24(28)19-22)32-23-10-6-8-21(18-23)9-7-13-29-14-16-30(17-15-29)26(31)33-27(3,4)5/h6,8,10-12,18-20H,7,9,13-17H2,1-5H3
InChIKeySCEDNRLXBHZFGF-UHFFFAOYSA-N
XLogP6.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171082680
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl 4-(4-thiophen-3-ylbutyl)piperazine-1-carboxylate
CID 112717934
1-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]propan-1-one
CID 110358226
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate (CID 171083485) is tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate is CC(C)c1ccc(Oc2cccc(CCCN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is SCEDNRLXBHZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O3/c1-20(2)22-11-12-25(24(28)19-22)32-23-10-6-8-21(18-23)9-7-13-29-14-16-30(17-15-29)26(31)33-27(3,4)5/h6,8,10-12,18-20H,7,9,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(2-bromo-4-propan-2-ylphenoxy)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 171083485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).