tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate

C18H26N2O2 — CID 144819263

IUPACtert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
SMILESC=Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H26N2O2/c1-6-15-7-8-16(13-14(15)2)19-9-11-20(12-10-19)17(21)22-18(3,4)5/h6-8,13H,1,9-12H2,2-5H3
InChIKeyXYFKOWHWXUDMDB-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate (PubChem CID 144819263) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
PubChem CID144819263
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
SMILESC=Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C18H26N2O2/c1-6-15-7-8-16(13-14(15)2)19-9-11-20(12-10-19)17(21)22-18(3,4)5/h6-8,13H,1,9-12H2,2-5H3
InChIKeyXYFKOWHWXUDMDB-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-ethenyl-3-methylphenyl)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-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
CID 141447741
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate (CID 144819263) is tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate is C=Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate?
The InChIKey is XYFKOWHWXUDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-6-15-7-8-16(13-14(15)2)19-9-11-20(12-10-19)17(21)22-18(3,4)5/h6-8,13H,1,9-12H2,2-5H3.
What are the key properties of tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 144819263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).