methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate

C20H23NO4 — CID 17034486

IUPACmethyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-5-18(25-17-11-13(2)10-14(3)12-17)19(22)21-16-8-6-15(7-9-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22)
InChIKeyYNDATWZCLCTIBV-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds6

About methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate

methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate (PubChem CID 17034486) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate
PubChem CID17034486
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H23NO4/c1-5-18(25-17-11-13(2)10-14(3)12-17)19(22)21-16-8-6-15(7-9-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22)
InChIKeyYNDATWZCLCTIBV-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 17034445
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416
methyl 4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 43904604
methyl 4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 30382427
methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28635665
N-(3,4-difluorophenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 53288917
N-(4-cyclopentyloxyphenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 132655055
2-(3,5-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 132659061
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
N-(4-ethylphenyl)-2-(4-methylphenoxy)butanamide
CID 53286287
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate (CID 17034486) is methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate is CCC(Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate?
The InChIKey is YNDATWZCLCTIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-18(25-17-11-13(2)10-14(3)12-17)19(22)21-16-8-6-15(7-9-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22).
What are the key properties of methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate?
methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 17034486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).