tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

C25H32N2O3 — CID 157379950

IUPACtert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-5-11-22(12-6-19)23(28)17-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)24(29)30-25(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyBKTMVKLFJKOQBF-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 157379950) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID157379950
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-5-11-22(12-6-19)23(28)17-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)24(29)30-25(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyBKTMVKLFJKOQBF-UHFFFAOYSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
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
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
CID 169084447
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
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
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (CID 157379950) is tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BKTMVKLFJKOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-5-11-22(12-6-19)23(28)17-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)24(29)30-25(2,3)4/h5-12H,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 157379950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).