2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid

C14H19NO5 — CID 104601486

IUPAC2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
SMILESCOCC(O)CN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-15(8-11(16)9-20-2)13(17)7-10-5-3-4-6-12(10)14(18)19/h3-6,11,16H,7-9H2,1-2H3,(H,18,19)
InChIKeyHDIIQICHNGFTMR-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.39
Rot. Bonds7

About 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid

2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601486) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
PubChem CID104601486
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
SMILESCOCC(O)CN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO5/c1-15(8-11(16)9-20-2)13(17)7-10-5-3-4-6-12(10)14(18)19/h3-6,11,16H,7-9H2,1-2H3,(H,18,19)
InChIKeyHDIIQICHNGFTMR-UHFFFAOYSA-N
XLogP0.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylphenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
CID 62539688
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
2-(2,4-dichlorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
CID 54993871
2-[2-[2-methoxyethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601741
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550
(2S)-2-amino-N-(2-hydroxy-3-methoxypropyl)-N-methyl-4-phenylbutanamide
CID 104984250
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
N-(2-hydroxy-3-methoxypropyl)-2-indazol-1-yl-N-methylacetamide
CID 71864031
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 54993634
2-(5-amino-2-pyridinyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
CID 107338519
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid (CID 104601486) is 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid is COCC(O)CN(C)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is HDIIQICHNGFTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-15(8-11(16)9-20-2)13(17)7-10-5-3-4-6-12(10)14(18)19/h3-6,11,16H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid?
2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).