4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119179429

IUPAC4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCCOc1ccc(CN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-18-11-6-16(7-12-18)14-21(2)19(22)13-8-15-4-9-17(10-5-15)20(23)24/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,23,24)
InChIKeyXBSQCNVOOLHBFK-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.37
Rot. Bonds8

About 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid

4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119179429) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
PubChem CID119179429
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCCOc1ccc(CN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-25-18-11-6-16(7-12-18)14-21(2)19(22)13-8-15-4-9-17(10-5-15)20(23)24/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,23,24)
InChIKeyXBSQCNVOOLHBFK-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
5-bromo-N-[(4-ethoxyphenyl)methyl]-N-methylpentanamide
CID 107909192
N-(2-amino-2-oxoethyl)-3-(4-ethoxyphenyl)-N-methylpropanamide
CID 56819418
N-[(4-ethoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 78780692
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
3-(tert-butylamino)-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 60936867
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
N-[(4-ethoxyphenyl)methyl]-3-(furan-2-yl)-N-methylpropanamide
CID 78779679
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid (CID 119179429) is 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid is CCOc1ccc(CN(C)C(=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is XBSQCNVOOLHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-18-11-6-16(7-12-18)14-21(2)19(22)13-8-15-4-9-17(10-5-15)20(23)24/h4-7,9-12H,3,8,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119179429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).