tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate

C25H34FN3O2 — CID 123811851

IUPACtert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(CCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O2/c1-25(2,3)31-24(30)29-17-15-28(16-18-29)19-21-7-5-20(6-8-21)13-14-27(4)23-11-9-22(26)10-12-23/h5-12H,13-19H2,1-4H3
InChIKeyIPLCVLDNBJQZFI-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123811851) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID123811851
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Nametert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(CCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O2/c1-25(2,3)31-24(30)29-17-15-28(16-18-29)19-21-7-5-20(6-8-21)13-14-27(4)23-11-9-22(26)10-12-23/h5-12H,13-19H2,1-4H3
InChIKeyIPLCVLDNBJQZFI-UHFFFAOYSA-N
XLogP4.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
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tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
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
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 123811851) is tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate is CN(CCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is IPLCVLDNBJQZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-25(2,3)31-24(30)29-17-15-28(16-18-29)19-21-7-5-20(6-8-21)13-14-27(4)23-11-9-22(26)10-12-23/h5-12H,13-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 4.56, 6 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-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123811851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).