4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid

C20H23NO5 — CID 119182295

IUPAC4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-25-17-9-8-15(18(13-17)26-2)11-12-21-19(22)10-5-14-3-6-16(7-4-14)20(23)24/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGSGQUODQGDWHCL-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.69
Rot. Bonds9

About 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119182295) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID119182295
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C20H23NO5/c1-25-17-9-8-15(18(13-17)26-2)11-12-21-19(22)10-5-14-3-6-16(7-4-14)20(23)24/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGSGQUODQGDWHCL-UHFFFAOYSA-N
XLogP2.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
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CID 45347528
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
4-[2-[(2,4-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347543
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
CID 110607051
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
N-[2-(2,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110615942
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862
2-(4-chlorophenoxy)-N-[2-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 110601482
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 31883595
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid (CID 119182295) is 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid is COc1ccc(CCNC(=O)CCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is GSGQUODQGDWHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-17-9-8-15(18(13-17)26-2)11-12-21-19(22)10-5-14-3-6-16(7-4-14)20(23)24/h3-4,6-9,13H,5,10-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).