methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C22H26N2O4 — CID 108968411

IUPACmethyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C22H26N2O4/c1-6-15-10-7-9-14(2)18(15)24-21(27)22(3,4)20(26)23-17-12-8-11-16(13-17)19(25)28-5/h7-13H,6H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyGTPAFSQJKDXJSP-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108968411) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108968411
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C22H26N2O4/c1-6-15-10-7-9-14(2)18(15)24-21(27)22(3,4)20(26)23-17-12-8-11-16(13-17)19(25)28-5/h7-13H,6H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyGTPAFSQJKDXJSP-UHFFFAOYSA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969510
N-tert-butyl-N'-(2-ethyl-6-methylphenyl)-2,2-dimethylpropanediamide
CID 108965978
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82814205
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969318
N-(2-ethyl-6-methylphenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962937

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108968411) is methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCc1cccc(C)c1NC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is GTPAFSQJKDXJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-6-15-10-7-9-14(2)18(15)24-21(27)22(3,4)20(26)23-17-12-8-11-16(13-17)19(25)28-5/h7-13H,6H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108968411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).