4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid

C19H21NO5 — CID 45426481

IUPAC4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
SMILESCCCOc1ccc(OCC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5/c1-2-11-24-16-7-9-17(10-8-16)25-13-18(21)20-12-14-3-5-15(6-4-14)19(22)23/h3-10H,2,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyOGAFWCWCKDCQMB-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.87
Rot. Bonds9

About 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid

4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid (PubChem CID 45426481) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
PubChem CID45426481
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
SMILESCCCOc1ccc(OCC(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO5/c1-2-11-24-16-7-9-17(10-8-16)25-13-18(21)20-12-14-3-5-15(6-4-14)19(22)23/h3-10H,2,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyOGAFWCWCKDCQMB-UHFFFAOYSA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87005089
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
4-[[[2-(4-tert-butylphenoxy)acetyl]amino]methyl]-N-methylbenzamide
CID 55575979
2-(4-propanoylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052429
2-(4-propoxyphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 40778027
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
N-ethyl-2-[4-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethyl]piperazin-1-yl]acetamide
CID 87016083
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid (CID 45426481) is 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid is CCCOc1ccc(OCC(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The InChIKey is OGAFWCWCKDCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-11-24-16-7-9-17(10-8-16)25-13-18(21)20-12-14-3-5-15(6-4-14)19(22)23/h3-10H,2,11-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid?
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).