3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid

C12H16N2O4 — CID 43532655

IUPAC3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)CC(N)=O
InChIInChI=1S/C12H16N2O4/c1-14(8-11(13)15)5-6-18-10-4-2-3-9(7-10)12(16)17/h2-4,7H,5-6,8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyREWRKCCDSSFBBZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.18
Rot. Bonds7

About 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid

3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid (PubChem CID 43532655) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
PubChem CID43532655
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1cccc(C(=O)O)c1)CC(N)=O
InChIInChI=1S/C12H16N2O4/c1-14(8-11(13)15)5-6-18-10-4-2-3-9(7-10)12(16)17/h2-4,7H,5-6,8H2,1H3,(H2,13,15)(H,16,17)
InChIKeyREWRKCCDSSFBBZ-UHFFFAOYSA-N
XLogP0.18
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
2-[2-[4-(aminomethyl)phenoxy]ethyl-methylamino]acetamide
CID 43373897
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid (CID 43532655) is 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid is CN(CCOc1cccc(C(=O)O)c1)CC(N)=O.
What is the InChIKey of 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid?
The InChIKey is REWRKCCDSSFBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(8-11(13)15)5-6-18-10-4-2-3-9(7-10)12(16)17/h2-4,7H,5-6,8H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid?
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 43532655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).