4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119182918

IUPAC4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(OCCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-2-13-21-19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyDPQOCYGJIUXAJK-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.21
Rot. Bonds9

About 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid

4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid (PubChem CID 119182918) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
PubChem CID119182918
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(OCCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-2-13-21-19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyDPQOCYGJIUXAJK-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid (CID 119182918) is 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid is Cc1ccc(OCCCNC(=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid?
The InChIKey is DPQOCYGJIUXAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-2-13-21-19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid?
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).