3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid

C21H25NO4 — CID 20665693

IUPAC3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid
SMILESCCc1ccc(OC(CC)C(=O)Nc2cccc(C(=O)O)c2)c(CC)c1
InChIInChI=1S/C21H25NO4/c1-4-14-10-11-19(15(5-2)12-14)26-18(6-3)20(23)22-17-9-7-8-16(13-17)21(24)25/h7-13,18H,4-6H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyXNPPIXIQVGGICW-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.31
Rot. Bonds8

About 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid

3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid (PubChem CID 20665693) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid
PubChem CID20665693
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid
SMILESCCc1ccc(OC(CC)C(=O)Nc2cccc(C(=O)O)c2)c(CC)c1
InChIInChI=1S/C21H25NO4/c1-4-14-10-11-19(15(5-2)12-14)26-18(6-3)20(23)22-17-9-7-8-16(13-17)21(24)25/h7-13,18H,4-6H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyXNPPIXIQVGGICW-UHFFFAOYSA-N
XLogP4.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
(2R)-2-(4-ethylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 99132919
N-tert-butyl-3-(2-phenoxybutanoylamino)benzamide
CID 43887296
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
N-benzyl-N-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzamide
CID 43877323
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
(2R)-2-(2,3-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 92679319
(2S)-N-(4-ethylphenyl)-2-naphthalen-1-yloxybutanamide
CID 92683938
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid?
The IUPAC name of 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid (CID 20665693) is 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid is CCc1ccc(OC(CC)C(=O)Nc2cccc(C(=O)O)c2)c(CC)c1.
What is the InChIKey of 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid?
The InChIKey is XNPPIXIQVGGICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-14-10-11-19(15(5-2)12-14)26-18(6-3)20(23)22-17-9-7-8-16(13-17)21(24)25/h7-13,18H,4-6H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid?
3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid is sourced from PubChem (CID 20665693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).