4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid

C20H23NO4 — CID 119179775

IUPAC4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO4/c1-13-4-10-18(25-3)17(12-13)14(2)21-19(22)11-7-15-5-8-16(9-6-15)20(23)24/h4-6,8-10,12,14H,7,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyHEVDDBYAHOZCSP-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.51
Rot. Bonds7

About 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid

4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119179775) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID119179775
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO4/c1-13-4-10-18(25-3)17(12-13)14(2)21-19(22)11-7-15-5-8-16(9-6-15)20(23)24/h4-6,8-10,12,14H,7,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyHEVDDBYAHOZCSP-UHFFFAOYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9262362
4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122017293
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 17285343
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854887
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 93239788
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)propanamide
CID 51277021
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 43886279
3-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 31948443
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid (CID 119179775) is 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid is COc1ccc(C)cc1C(C)NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is HEVDDBYAHOZCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-4-10-18(25-3)17(12-13)14(2)21-19(22)11-7-15-5-8-16(9-6-15)20(23)24/h4-6,8-10,12,14H,7,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119179775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).