ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate

C16H22N2O4 — CID 791345

IUPACethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-20-16(19)11-18-7-5-17(6-8-18)10-13-3-4-14-15(9-13)22-12-21-14/h3-4,9H,2,5-8,10-12H2,1H3
InChIKeyOZPZFOMKSSJRHH-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.10
Rot. Bonds5

About ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate

ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate (PubChem CID 791345) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
PubChem CID791345
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-20-16(19)11-18-7-5-17(6-8-18)10-13-3-4-14-15(9-13)22-12-21-14/h3-4,9H,2,5-8,10-12H2,1H3
InChIKeyOZPZFOMKSSJRHH-UHFFFAOYSA-N
XLogP1.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate (CID 791345) is ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate?
The InChIKey is OZPZFOMKSSJRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-20-16(19)11-18-7-5-17(6-8-18)10-13-3-4-14-15(9-13)22-12-21-14/h3-4,9H,2,5-8,10-12H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate?
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate has a molecular weight of 306.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 791345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).