2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride

C14H19ClN2O4 — CID 17221250

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O4.ClH/c17-14(18)9-16-5-3-15(4-6-16)8-11-1-2-12-13(7-11)20-10-19-12;/h1-2,7H,3-6,8-10H2,(H,17,18);1H
InChIKeyICOLNUGSYVBVIS-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.04
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 17221250) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
PubChem CID17221250
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H18N2O4.ClH/c17-14(18)9-16-5-3-15(4-6-16)8-11-1-2-12-13(7-11)20-10-19-12;/h1-2,7H,3-6,8-10H2,(H,17,18);1H
InChIKeyICOLNUGSYVBVIS-UHFFFAOYSA-N
XLogP1.04
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
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-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
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-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride (CID 17221250) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride is Cl.O=C(O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride?
The InChIKey is ICOLNUGSYVBVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4.ClH/c17-14(18)9-16-5-3-15(4-6-16)8-11-1-2-12-13(7-11)20-10-19-12;/h1-2,7H,3-6,8-10H2,(H,17,18);1H.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 17221250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).