2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid

C13H17NO4 — CID 62325818

IUPAC2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid
SMILESCCNC(=O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-14-12(15)7-8-18-11-5-3-10(4-6-11)9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyOZOPSVXZMQVNCV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.22
Rot. Bonds7

About 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid

2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid (PubChem CID 62325818) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid
PubChem CID62325818
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid
SMILESCCNC(=O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-14-12(15)7-8-18-11-5-3-10(4-6-11)9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyOZOPSVXZMQVNCV-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
2-[4-[3-(methylcarbamoylamino)-3-oxopropoxy]phenyl]acetic acid
CID 43310268
3-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 60630698
2-[4-[3-(4-methylphenoxy)propanoylamino]phenyl]acetic acid
CID 45346370
N-ethyl-3-[4-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 78930612
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
[3-(ethylamino)-3-oxopropyl] 2-(4-aminophenoxy)acetate
CID 62326119
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid (CID 62325818) is 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid is CCNC(=O)CCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid?
The InChIKey is OZOPSVXZMQVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-14-12(15)7-8-18-11-5-3-10(4-6-11)9-13(16)17/h3-6H,2,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid?
2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(ethylamino)-3-oxopropoxy]phenyl]acetic acid is sourced from PubChem (CID 62325818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).