methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate

C20H23NO4 — CID 43916305

IUPACmethyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1ccccc1C)C(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C20H23NO4/c1-5-17(25-18-9-7-6-8-14(18)3)19(22)21-16-12-15(20(23)24-4)11-10-13(16)2/h6-12,17H,5H2,1-4H3,(H,21,22)
InChIKeyVZHOQZDGDSFETE-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds6

About methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate

methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate (PubChem CID 43916305) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
PubChem CID43916305
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1ccccc1C)C(=O)Nc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C20H23NO4/c1-5-17(25-18-9-7-6-8-14(18)3)19(22)21-16-12-15(20(23)24-4)11-10-13(16)2/h6-12,17H,5H2,1-4H3,(H,21,22)
InChIKeyVZHOQZDGDSFETE-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

2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
CID 132654115
dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
CID 132657766
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
(2R)-N-(4-iodo-2-methylphenyl)-2-(2-methylphenoxy)butanamide
CID 30396590
N-(5-chloro-2-methoxyphenyl)-2-(2-methylphenoxy)butanamide
CID 43916218
4-[2-(2-methylphenoxy)butanoylamino]benzoic acid
CID 54854325
N-(2,4-dichlorophenyl)-2-(2-methylphenoxy)butanamide
CID 4931772
(2S)-N-(2-ethylsulfanylphenyl)-2-(2-methylphenoxy)butanamide
CID 92674524

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate (CID 43916305) is methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate is CCC(Oc1ccccc1C)C(=O)Nc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate?
The InChIKey is VZHOQZDGDSFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-17(25-18-9-7-6-8-14(18)3)19(22)21-16-12-15(20(23)24-4)11-10-13(16)2/h6-12,17H,5H2,1-4H3,(H,21,22).
What are the key properties of methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate?
methyl 4-methyl-3-[2-(2-methylphenoxy)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-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 43916305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).