4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid

C21H25NO4 — CID 54855905

IUPAC4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-4-14(3)17-8-6-7-9-19(17)26-18(5-2)20(23)22-16-12-10-15(11-13-16)21(24)25/h6-14,18H,4-5H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHQGJGLLENHOYDY-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.69
Rot. Bonds8

About 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid

4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid (PubChem CID 54855905) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid
PubChem CID54855905
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-4-14(3)17-8-6-7-9-19(17)26-18(5-2)20(23)22-16-12-10-15(11-13-16)21(24)25/h6-14,18H,4-5H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHQGJGLLENHOYDY-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-2-(2-butan-2-ylphenoxy)butanamide
CID 46735880
4-[2-(2-butan-2-ylphenoxy)butanoylamino]-N-tert-butylbenzamide
CID 17199601
4-[2-(2-methylphenoxy)butanoylamino]benzoic acid
CID 54854325
2-(2-butan-2-ylphenoxy)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]butanamide
CID 43915072
2-(2-butan-2-ylphenoxy)-N-(4-nitrophenyl)butanamide
CID 17150622
2-(2-butan-2-ylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 17150580
2-(2-butan-2-ylphenoxy)-N-phenylpropanamide
CID 17129825
N-[4-[2-(2-butan-2-ylphenoxy)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 17235107
2-(2-butan-2-ylphenoxy)-N-(2-methoxyphenyl)butanamide
CID 17150650
3-[2-(2-butan-2-ylphenoxy)butanoylamino]-N-(1-phenylethyl)benzamide
CID 43877899
2-(2-butan-2-ylphenoxy)-N-(3-propoxyphenyl)butanamide
CID 17150722
2-(2-butan-2-ylphenoxy)-N-[3-(3-phenylpropanoylamino)phenyl]butanamide
CID 17222982

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid?
The IUPAC name of 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid (CID 54855905) is 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid is CCC(Oc1ccccc1C(C)CC)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid?
The InChIKey is HQGJGLLENHOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-14(3)17-8-6-7-9-19(17)26-18(5-2)20(23)22-16-12-10-15(11-13-16)21(24)25/h6-14,18H,4-5H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid?
4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butan-2-ylphenoxy)butanoylamino]benzoic acid is sourced from PubChem (CID 54855905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).