ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate

C16H22N2O4 — CID 892980

IUPACethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)15(19)12-22-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXILXBFTUGYREHI-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.67
Rot. Bonds4

About ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 892980) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID892980
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1
InChIInChI=1S/C16H22N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)15(19)12-22-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXILXBFTUGYREHI-UHFFFAOYSA-N
XLogP1.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate (CID 892980) is ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is XILXBFTUGYREHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)15(19)12-22-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.67, 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-methylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 892980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).