tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate

C23H31N3O3 — CID 140599177

IUPACtert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CCOc3ccccn3)cc2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-15-13-25(14-16-26)18-20-9-7-19(8-10-20)11-17-28-21-6-4-5-12-24-21/h4-10,12H,11,13-18H2,1-3H3
InChIKeyGJCYZHNFPQRZFR-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 140599177) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID140599177
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CCOc3ccccn3)cc2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-15-13-25(14-16-26)18-20-9-7-19(8-10-20)11-17-28-21-6-4-5-12-24-21/h4-10,12H,11,13-18H2,1-3H3
InChIKeyGJCYZHNFPQRZFR-UHFFFAOYSA-N
XLogP3.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 57292609
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 123811851
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate (CID 140599177) is tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(CCOc3ccccn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GJCYZHNFPQRZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-15-13-25(14-16-26)18-20-9-7-19(8-10-20)11-17-28-21-6-4-5-12-24-21/h4-10,12H,11,13-18H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140599177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).