2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid

C13H17NO4 — CID 143428588

IUPAC2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid
SMILESCN(CC=O)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-14(5-7-15)6-8-18-12-4-2-3-11(9-12)10-13(16)17/h2-4,7,9H,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDSNWHKRRNOTXRV-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds8

About 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid

2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid (PubChem CID 143428588) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid
PubChem CID143428588
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid
SMILESCN(CC=O)CCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-14(5-7-15)6-8-18-12-4-2-3-11(9-12)10-13(16)17/h2-4,7,9H,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDSNWHKRRNOTXRV-UHFFFAOYSA-N
XLogP0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-[3-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 61398190
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetic acid
CID 170705356
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid (CID 143428588) is 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid is CN(CC=O)CCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid?
The InChIKey is DSNWHKRRNOTXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(5-7-15)6-8-18-12-4-2-3-11(9-12)10-13(16)17/h2-4,7,9H,5-6,8,10H2,1H3,(H,16,17).
What are the key properties of 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid?
2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[methyl(2-oxoethyl)amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 143428588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).