tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

C28H46N2O4 — CID 58767857

IUPACtert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C28H46N2O4/c1-26(2,3)34-25(31)30-13-11-29(12-14-30)24-10-9-22(33-16-15-32-8)17-23(24)21-18-27(4,5)20-28(6,7)19-21/h9-10,17,21H,11-16,18-20H2,1-8H3
InChIKeyXIAXWSWHJCULLE-UHFFFAOYSA-N
MW474.69 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (PubChem CID 58767857) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
PubChem CID58767857
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Nametert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1
InChIInChI=1S/C28H46N2O4/c1-26(2,3)34-25(31)30-13-11-29(12-14-30)24-10-9-22(33-16-15-32-8)17-23(24)21-18-27(4,5)20-28(6,7)19-21/h9-10,17,21H,11-16,18-20H2,1-8H3
InChIKeyXIAXWSWHJCULLE-UHFFFAOYSA-N
XLogP6.09
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025
tert-butyl 4-[4-pyridin-2-yl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769427
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769421
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
CID 167500510
CID 167500510
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[3-[2-(3-hydroxyphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 22036242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate (CID 58767857) is tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is COCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C2CC(C)(C)CC(C)(C)C2)c1.
What is the InChIKey of tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The InChIKey is XIAXWSWHJCULLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-26(2,3)34-25(31)30-13-11-29(12-14-30)24-10-9-22(33-16-15-32-8)17-23(24)21-18-27(4,5)20-28(6,7)19-21/h9-10,17,21H,11-16,18-20H2,1-8H3.
What are the key properties of tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 6.09, 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-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58767857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).