methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate

C20H23NO4 — CID 7667630

IUPACmethyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C20H23NO4/c1-13(2)17-7-5-6-14(3)19(17)21-18(22)12-25-16-10-8-15(9-11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyPTNDVVVGOPPKBI-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.92
Rot. Bonds6

About methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate

methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate (PubChem CID 7667630) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
PubChem CID7667630
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C20H23NO4/c1-13(2)17-7-5-6-14(3)19(17)21-18(22)12-25-16-10-8-15(9-11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyPTNDVVVGOPPKBI-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7688543
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-phenylphenoxy)acetamide
CID 7790431
N-(2-methyl-6-propan-2-ylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175939
2-(3-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 19203579
2-[4-(4-cyanophenyl)phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 26218567
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855178
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
4-ethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2701404
methyl 4-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008109
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate (CID 7667630) is methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate?
The InChIKey is PTNDVVVGOPPKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(2)17-7-5-6-14(3)19(17)21-18(22)12-25-16-10-8-15(9-11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22).
What are the key properties of methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate?
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7667630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).