tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate

C18H27BrN2O3 — CID 172647948

IUPACtert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-5-23-15-7-6-14(16(19)12-15)13-20-8-10-21(11-9-20)17(22)24-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyKRGZUFWZCLOMRM-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 172647948) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID172647948
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-5-23-15-7-6-14(16(19)12-15)13-20-8-10-21(11-9-20)17(22)24-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyKRGZUFWZCLOMRM-UHFFFAOYSA-N
XLogP3.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate (CID 172647948) is tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate is CCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is KRGZUFWZCLOMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-5-23-15-7-6-14(16(19)12-15)13-20-8-10-21(11-9-20)17(22)24-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 399.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 172647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).