ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate

C17H24N2O5 — CID 2997234

IUPACethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24N2O5/c1-4-24-16(20)10-13-17(21)18-7-8-19(13)11-12-5-6-14(22-2)15(9-12)23-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyLTDYDEIMJGYYLO-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.96
Rot. Bonds7

About ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2997234) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2997234
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24N2O5/c1-4-24-16(20)10-13-17(21)18-7-8-19(13)11-12-5-6-14(22-2)15(9-12)23-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyLTDYDEIMJGYYLO-UHFFFAOYSA-N
XLogP0.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate (CID 2997234) is ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is LTDYDEIMJGYYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-24-16(20)10-13-17(21)18-7-8-19(13)11-12-5-6-14(22-2)15(9-12)23-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21).
What are the key properties of ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 336.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2997234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).