2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid

C12H15NO4 — CID 71150881

IUPAC2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
SMILESCOC(=O)CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-17-12(16)7-8-13(9-11(14)15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)
InChIKeyPHDDXONIYXEJDL-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.14
Rot. Bonds6

About 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid

2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid (PubChem CID 71150881) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
PubChem CID71150881
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
SMILESCOC(=O)CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-17-12(16)7-8-13(9-11(14)15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)
InChIKeyPHDDXONIYXEJDL-UHFFFAOYSA-N
XLogP1.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-(4-benzoyl-N-(2-methoxy-2-oxoethyl)anilino)acetic acid
CID 59772153
methyl 2-[N-(aminomethyl)anilino]acetate
CID 174634424
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
CID 79354763
methyl 2-[N-(aminomethyl)anilino]acetate;hydrochloride
CID 174634423
2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 58908238
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid?
The IUPAC name of 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid (CID 71150881) is 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid is COC(=O)CCN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid?
The InChIKey is PHDDXONIYXEJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-12(16)7-8-13(9-11(14)15)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15).
What are the key properties of 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid?
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid has a molecular weight of 237.26 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid is sourced from PubChem (CID 71150881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).