tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride

C48H75ClN6O7 — CID 159320234

IUPACtert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1.CC(C)COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)COc1ccc(N2CC[NH2+]CC2)cc1.[Cl-]
InChIInChI=1S/C19H30N2O3.C15H22N2O3.C14H22N2O.ClH/c1-15(2)14-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12;1-12(2)11-17-14-5-3-13(4-6-14)16-9-7-15-8-10-16;/h6-9,15H,10-14H2,1-5H3;4-7,18H,8-11H2,1-3H3;3-6,12,15H,7-11H2,1-2H3;1H
InChIKeyXCNPQVOZMIYRQZ-UHFFFAOYSA-N
MW883.62 g/mol
LogP4.34
Rot. Bonds9

About tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride

tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride (PubChem CID 159320234) has the molecular formula C48H75ClN6O7 and a molecular weight of 883.62 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride
PubChem CID159320234
Molecular FormulaC48H75ClN6O7
Molecular Weight883.62 g/mol
Exact Mass882.54
IUPAC Nametert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1.CC(C)COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)COc1ccc(N2CC[NH2+]CC2)cc1.[Cl-]
InChIInChI=1S/C19H30N2O3.C15H22N2O3.C14H22N2O.ClH/c1-15(2)14-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12;1-12(2)11-17-14-5-3-13(4-6-14)16-9-7-15-8-10-16;/h6-9,15H,10-14H2,1-5H3;4-7,18H,8-11H2,1-3H3;3-6,12,15H,7-11H2,1-2H3;1H
InChIKeyXCNPQVOZMIYRQZ-UHFFFAOYSA-N
XLogP4.34
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride?
The IUPAC name of tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride (CID 159320234) is tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride.
What is the SMILES notation for tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride?
The canonical SMILES for tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride is CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1.CC(C)COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)COc1ccc(N2CC[NH2+]CC2)cc1.[Cl-].
What is the InChIKey of tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride?
The InChIKey is XCNPQVOZMIYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3.C15H22N2O3.C14H22N2O.ClH/c1-15(2)14-23-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12;1-12(2)11-17-14-5-3-13(4-6-14)16-9-7-15-8-10-16;/h6-9,15H,10-14H2,1-5H3;4-7,18H,8-11H2,1-3H3;3-6,12,15H,7-11H2,1-2H3;1H.
What are the key properties of tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride?
tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride has a molecular weight of 883.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(2-methylpropoxy)phenyl]piperazine-1-carboxylate;1-[4-(2-methylpropoxy)phenyl]piperazin-4-ium;chloride is sourced from PubChem (CID 159320234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).