ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate

C17H24N2O4 — CID 3334137

IUPACethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-4-22-17(21)19-7-5-18(6-8-19)16(20)12-23-15-10-13(2)9-14(3)11-15/h9-11H,4-8,12H2,1-3H3
InChIKeyDKXVEVFHCCVCNU-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 3334137) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID3334137
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-4-22-17(21)19-7-5-18(6-8-19)16(20)12-23-15-10-13(2)9-14(3)11-15/h9-11H,4-8,12H2,1-3H3
InChIKeyDKXVEVFHCCVCNU-UHFFFAOYSA-N
XLogP1.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 1080836
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 119934690
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 54794164
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate (CID 3334137) is ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2cc(C)cc(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is DKXVEVFHCCVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-22-17(21)19-7-5-18(6-8-19)16(20)12-23-15-10-13(2)9-14(3)11-15/h9-11H,4-8,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3334137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).