methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C20H21ClN2O4 — CID 108969092

IUPACmethyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H21ClN2O4/c1-12-5-8-14(21)11-16(12)23-19(26)20(2,3)18(25)22-15-9-6-13(7-10-15)17(24)27-4/h5-11H,1-4H3,(H,22,25)(H,23,26)
InChIKeyKGKZURQUBCFKHA-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969092) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969092
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H21ClN2O4/c1-12-5-8-14(21)11-16(12)23-19(26)20(2,3)18(25)22-15-9-6-13(7-10-15)17(24)27-4/h5-11H,1-4H3,(H,22,25)(H,23,26)
InChIKeyKGKZURQUBCFKHA-UHFFFAOYSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967835
N-(4-acetylphenyl)-N'-(2,5-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108969771
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
N'-(5-chloro-2-methylphenyl)-N-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968853
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
methyl 4-[[6-(5-chloro-2-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163584
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108969119
N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
N-(2,5-dimethylphenyl)-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108967866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969092) is methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is KGKZURQUBCFKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-5-8-14(21)11-16(12)23-19(26)20(2,3)18(25)22-15-9-6-13(7-10-15)17(24)27-4/h5-11H,1-4H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).