tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

C25H32N2O3 — CID 161306474

IUPACtert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-19-6-5-7-22(16-19)23(28)17-20-8-10-21(11-9-20)18-26-12-14-27(15-13-26)24(29)30-25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyVIHTWIGYXORQBG-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 161306474) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID161306474
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-19-6-5-7-22(16-19)23(28)17-20-8-10-21(11-9-20)18-26-12-14-27(15-13-26)24(29)30-25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyVIHTWIGYXORQBG-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-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
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
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate (CID 161306474) is tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is Cc1cccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VIHTWIGYXORQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-6-5-7-22(16-19)23(28)17-20-8-10-21(11-9-20)18-26-12-14-27(15-13-26)24(29)30-25(2,3)4/h5-11,16H,12-15,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(3-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-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 161306474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).