2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

C16H16N2O4 — CID 72928332

IUPAC2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccccn1)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-18(9-12-4-2-3-7-17-12)15(16(19)20)11-5-6-13-14(8-11)22-10-21-13/h2-8,15H,9-10H2,1H3,(H,19,20)
InChIKeyYQKWCLWBPHRWQX-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.07
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 72928332) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID72928332
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccccn1)C(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-18(9-12-4-2-3-7-17-12)15(16(19)20)11-5-6-13-14(8-11)22-10-21-13/h2-8,15H,9-10H2,1H3,(H,19,20)
InChIKeyYQKWCLWBPHRWQX-UHFFFAOYSA-N
XLogP2.07
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid (CID 72928332) is 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid is CN(Cc1ccccn1)C(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is YQKWCLWBPHRWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-18(9-12-4-2-3-7-17-12)15(16(19)20)11-5-6-13-14(8-11)22-10-21-13/h2-8,15H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid?
2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 72928332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).