4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119179858

IUPAC4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(OCCN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-13-21(2)19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,7,12-14H2,1-2H3,(H,23,24)
InChIKeyIHYGMDCVUOPRIF-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.16
Rot. Bonds8

About 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 119179858) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
PubChem CID119179858
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1ccc(OCCN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-13-21(2)19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,7,12-14H2,1-2H3,(H,23,24)
InChIKeyIHYGMDCVUOPRIF-UHFFFAOYSA-N
XLogP3.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78794099
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 26994681
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
3-(2-fluorophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 134049964
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 60937297
N-[2-(2-chloroethoxy)ethyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 114242753
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
3-[4-(difluoromethoxy)phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 78848365
3-(4-cyanophenyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 31949594
3-acetamido-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 47120479

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid (CID 119179858) is 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid is Cc1ccc(OCCN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is IHYGMDCVUOPRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-3-10-18(11-4-15)25-14-13-21(2)19(22)12-7-16-5-8-17(9-6-16)20(23)24/h3-6,8-11H,7,12-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119179858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).