4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid

C19H21NO3 — CID 119168685

IUPAC4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
SMILESCc1ccccc1CCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-4-2-3-5-16(14)10-11-18(21)20-13-12-15-6-8-17(9-7-15)19(22)23/h2-9H,10-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyFZEMRWHFEBWUON-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.98
Rot. Bonds7

About 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid

4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid (PubChem CID 119168685) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
PubChem CID119168685
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
SMILESCc1ccccc1CCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-4-2-3-5-16(14)10-11-18(21)20-13-12-15-6-8-17(9-7-15)19(22)23/h2-9H,10-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyFZEMRWHFEBWUON-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
CID 119168879
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
methyl 4-[2-[[2-(2-methylphenyl)acetyl]amino]ethyl]benzoate
CID 36776245
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
3-(2-aminophenyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 120610880
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid (CID 119168685) is 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid is Cc1ccccc1CCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid?
The InChIKey is FZEMRWHFEBWUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-4-2-3-5-16(14)10-11-18(21)20-13-12-15-6-8-17(9-7-15)19(22)23/h2-9H,10-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid?
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 119168685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).