ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate

C17H26N2O4 — CID 69265331

IUPACethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
SMILESCC.COC(=O)CN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C15H20N2O4.C2H6/c1-19-14(18)11-16-5-7-17(8-6-16)12-3-2-4-13-15(12)21-10-9-20-13;1-2/h2-4H,5-11H2,1H3;1-2H3
InChIKeyKWYUOEAZAQHYEG-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.78
Rot. Bonds3

About ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate

ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate (PubChem CID 69265331) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
PubChem CID69265331
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
SMILESCC.COC(=O)CN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C15H20N2O4.C2H6/c1-19-14(18)11-16-5-7-17(8-6-16)12-3-2-4-13-15(12)21-10-9-20-13;1-2/h2-4H,5-11H2,1H3;1-2H3
InChIKeyKWYUOEAZAQHYEG-UHFFFAOYSA-N
XLogP1.78
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,2-dimethoxyethanamine
CID 70290042
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butanoic acid
CID 141075686
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
CID 22725270
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
CID 174913050
[4-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]-piperazin-1-ylmethanone
CID 118063528
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate?
The IUPAC name of ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate (CID 69265331) is ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate?
The canonical SMILES for ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate is CC.COC(=O)CN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate?
The InChIKey is KWYUOEAZAQHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C2H6/c1-19-14(18)11-16-5-7-17(8-6-16)12-3-2-4-13-15(12)21-10-9-20-13;1-2/h2-4H,5-11H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate?
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate has a molecular weight of 322.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 69265331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).