tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate

C18H28N2O5 — CID 23441394

IUPACtert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(O)c1OC
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)12-13-6-7-14(23-4)16(24-5)15(13)21/h6-7,21H,8-12H2,1-5H3
InChIKeyPGNUEPUSNYXXDO-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 23441394) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID23441394
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(O)c1OC
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)12-13-6-7-14(23-4)16(24-5)15(13)21/h6-7,21H,8-12H2,1-5H3
InChIKeyPGNUEPUSNYXXDO-UHFFFAOYSA-N
XLogP2.46
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 15232152
2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol
CID 15232155
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
CID 68844226
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate (CID 23441394) is tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate is COc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(O)c1OC.
What is the InChIKey of tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is PGNUEPUSNYXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)12-13-6-7-14(23-4)16(24-5)15(13)21/h6-7,21H,8-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 23441394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).