tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate

C19H28N2O3 — CID 155410013

IUPACtert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O3/c1-14-6-7-15(2)16(12-14)13-17(22)20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyNZIYIKQYMUWWMO-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 155410013) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate
PubChem CID155410013
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate
SMILESCc1ccc(C)c(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O3/c1-14-6-7-15(2)16(12-14)13-17(22)20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3
InChIKeyNZIYIKQYMUWWMO-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate (CID 155410013) is tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate is Cc1ccc(C)c(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is NZIYIKQYMUWWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-6-7-15(2)16(12-14)13-17(22)20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 155410013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).