tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate

C21H32N2O2 — CID 123222957

IUPACtert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCC=C(C)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C21H32N2O2/c1-7-16(2)18-8-9-19(17(3)14-18)15-22-10-12-23(13-11-22)20(24)25-21(4,5)6/h7-9,14H,10-13,15H2,1-6H3
InChIKeyOFFMHBTTXKPHDG-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123222957) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID123222957
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCC=C(C)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C21H32N2O2/c1-7-16(2)18-8-9-19(17(3)14-18)15-22-10-12-23(13-11-22)20(24)25-21(4,5)6/h7-9,14H,10-13,15H2,1-6H3
InChIKeyOFFMHBTTXKPHDG-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate (CID 123222957) is tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate is CC=C(C)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is OFFMHBTTXKPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-7-16(2)18-8-9-19(17(3)14-18)15-22-10-12-23(13-11-22)20(24)25-21(4,5)6/h7-9,14H,10-13,15H2,1-6H3.
What are the key properties of tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123222957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).