2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H18N2O5 — CID 103802773

IUPAC2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-15(2)5-6-16(8-13(17)18)14(19)10-3-4-11-12(7-10)21-9-20-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyLWJGASDPEYNOQL-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.50
Rot. Bonds6

About 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 103802773) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID103802773
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-15(2)5-6-16(8-13(17)18)14(19)10-3-4-11-12(7-10)21-9-20-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyLWJGASDPEYNOQL-UHFFFAOYSA-N
XLogP0.50
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
CID 63650376
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 76929458
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
2-[2-(dimethylamino)ethyl-[4-(hydroxymethyl)benzoyl]amino]acetic acid
CID 107423647
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
2-[2-(dimethylamino)ethyl-(5-methylfuran-3-carbonyl)amino]acetic acid
CID 107424105
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 103802773) is 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is LWJGASDPEYNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-15(2)5-6-16(8-13(17)18)14(19)10-3-4-11-12(7-10)21-9-20-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 103802773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).