methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate

C18H19NO4 — CID 7128255

IUPACmethyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H19NO4/c1-12-4-7-15(10-13(12)2)19-17(20)11-23-16-8-5-14(6-9-16)18(21)22-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyNYUBCNAICKGWGX-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.11
Rot. Bonds5

About methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate

methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate (PubChem CID 7128255) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
PubChem CID7128255
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H19NO4/c1-12-4-7-15(10-13(12)2)19-17(20)11-23-16-8-5-14(6-9-16)18(21)22-3/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyNYUBCNAICKGWGX-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]benzoate
CID 7667243
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
methyl 4-[2-(3,4-diethoxyanilino)-2-oxoethoxy]benzoate
CID 7667527
methyl 4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethoxy]benzoate
CID 2495618
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 1132550
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
2-[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 7316235
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate (CID 7128255) is methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate?
The InChIKey is NYUBCNAICKGWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-4-7-15(10-13(12)2)19-17(20)11-23-16-8-5-14(6-9-16)18(21)22-3/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate?
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate has a molecular weight of 313.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7128255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).