tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate

C20H32N2O3 — CID 139638894

IUPACtert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H32N2O3/c1-19(2,3)25-18(23)16-6-8-17(9-7-16)24-20(4,5)10-13-22-14-11-21-12-15-22/h6-9,21H,10-15H2,1-5H3
InChIKeyMXSAZPPVENCDAA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate

tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate (PubChem CID 139638894) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
PubChem CID139638894
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C20H32N2O3/c1-19(2,3)25-18(23)16-6-8-17(9-7-16)24-20(4,5)10-13-22-14-11-21-12-15-22/h6-9,21H,10-15H2,1-5H3
InChIKeyMXSAZPPVENCDAA-UHFFFAOYSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
CID 139638679
1-[3-(4-chlorophenoxy)-3-methylbutyl]piperazine
CID 139639269
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
CID 139638761
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 2-amino-5-piperazin-1-ylpentanoate
CID 57355020
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate?
The IUPAC name of tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate (CID 139638894) is tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate.
What is the SMILES notation for tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate?
The canonical SMILES for tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate is CC(C)(C)OC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1.
What is the InChIKey of tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate?
The InChIKey is MXSAZPPVENCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-19(2,3)25-18(23)16-6-8-17(9-7-16)24-20(4,5)10-13-22-14-11-21-12-15-22/h6-9,21H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate?
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate has a molecular weight of 348.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate is sourced from PubChem (CID 139638894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).