tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate

C31H45N3O2 — CID 68617399

IUPACtert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C31H45N3O2/c1-6-8-20-32(21-9-7-2)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)33-22-24-34(25-23-33)30(35)36-31(3,4)5/h10-19H,6-9,20-25H2,1-5H3
InChIKeyBUZGANBPZFTJPM-UHFFFAOYSA-N
MW491.72 g/mol
LogP7.32
Rot. Bonds10

About tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate (PubChem CID 68617399) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
PubChem CID68617399
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Nametert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C31H45N3O2/c1-6-8-20-32(21-9-7-2)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)33-22-24-34(25-23-33)30(35)36-31(3,4)5/h10-19H,6-9,20-25H2,1-5H3
InChIKeyBUZGANBPZFTJPM-UHFFFAOYSA-N
XLogP7.32
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]piperazine-1-carboxylate
CID 102261727
[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium
CID 59850647
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(dibutylamino)-4-[4-(2-phenylethenyl)phenyl]piperazin-4-ium-1-carboxylate
CID 68618448
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate
CID 54132409
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate (CID 68617399) is tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate is CCCCN(CCCC)c1ccc(C=Cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate?
The InChIKey is BUZGANBPZFTJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-6-8-20-32(21-9-7-2)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)33-22-24-34(25-23-33)30(35)36-31(3,4)5/h10-19H,6-9,20-25H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 491.72 g/mol, XLogP of 7.32, 10 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-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 68617399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).