ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate

C16H24N2O2 — CID 756898

IUPACethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C16H24N2O2/c1-4-20-16(19)18-9-7-17(8-10-18)12-15-11-13(2)5-6-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyWDLHXAGDPXEJLP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.58
Rot. Bonds3

About ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 756898) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate
PubChem CID756898
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C16H24N2O2/c1-4-20-16(19)18-9-7-17(8-10-18)12-15-11-13(2)5-6-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyWDLHXAGDPXEJLP-UHFFFAOYSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate (CID 756898) is ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is WDLHXAGDPXEJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-20-16(19)18-9-7-17(8-10-18)12-15-11-13(2)5-6-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,5-dimethylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 756898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).