2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid

C15H20N2O5 — CID 119346796

IUPAC2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O5/c1-16(2)5-6-17(9-15(19)20)14(18)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyQEFOOMSSNAUCSM-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.43
Rot. Bonds7

About 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid

2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 119346796) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID119346796
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O5/c1-16(2)5-6-17(9-15(19)20)14(18)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyQEFOOMSSNAUCSM-UHFFFAOYSA-N
XLogP0.43
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
2-[benzyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]acetic acid
CID 119196809
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
N-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylacetamide
CID 86976342
N-(2-aminoethyl)-2-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)acetamide
CID 120886994
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 46971109
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid (CID 119346796) is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is QEFOOMSSNAUCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-16(2)5-6-17(9-15(19)20)14(18)8-11-3-4-12-13(7-11)22-10-21-12/h3-4,7H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 119346796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).