2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid

C19H21NO3 — CID 45346474

IUPAC2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
SMILESCCc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-2-14-3-5-15(6-4-14)9-12-18(21)20-17-10-7-16(8-11-17)13-19(22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyNHESWNCXLUSTOB-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.45
Rot. Bonds7

About 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid

2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid (PubChem CID 45346474) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
PubChem CID45346474
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
SMILESCCc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO3/c1-2-14-3-5-15(6-4-14)9-12-18(21)20-17-10-7-16(8-11-17)13-19(22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyNHESWNCXLUSTOB-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]-3-methylbutanamide
CID 33025303
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383
2-[4-[3-(ethylamino)propanoylamino]phenyl]acetic acid
CID 62835723
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
N,3-bis(4-methylphenyl)propanamide
CID 19220434
N-[4-(difluoromethoxy)phenyl]-3-(4-ethylphenyl)propanamide
CID 9427794
2-[4-(3-pyridin-3-ylpropanoylamino)phenyl]acetic acid
CID 43358510
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-phenylpropanamide
CID 55817357
2-[4-[3-(2-methoxyphenyl)propanoylamino]phenyl]acetic acid
CID 17362890
2-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenyl]acetic acid
CID 120537812
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid (CID 45346474) is 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid is CCc1ccc(CCC(=O)Nc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid?
The InChIKey is NHESWNCXLUSTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-14-3-5-15(6-4-14)9-12-18(21)20-17-10-7-16(8-11-17)13-19(22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid?
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 45346474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).