methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C20H22N2O5 — CID 108969318

IUPACmethyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C20H22N2O5/c1-20(2,19(25)22-15-10-5-6-11-16(15)26-3)18(24)21-14-9-7-8-13(12-14)17(23)27-4/h5-12H,1-4H3,(H,21,24)(H,22,25)
InChIKeySIEUCCMZQJVXSX-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.09
Rot. Bonds6

About methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969318) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969318
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2OC)c1
InChIInChI=1S/C20H22N2O5/c1-20(2,19(25)22-15-10-5-6-11-16(15)26-3)18(24)21-14-9-7-8-13(12-14)17(23)27-4/h5-12H,1-4H3,(H,21,24)(H,22,25)
InChIKeySIEUCCMZQJVXSX-UHFFFAOYSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-N'-(2-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969309
methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969510
N-(3-acetylphenyl)-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967277
methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968411
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
N-(3-carbamoylphenyl)-N'-(2-methoxyphenyl)propanediamide
CID 50875903
3-[(3-bromobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 52644751
2-hydroxy-N-(2-methoxyphenyl)-2-methylpropanamide
CID 22287395
N-(2,4-dimethoxyphenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967373
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969318) is methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2OC)c1.
What is the InChIKey of methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is SIEUCCMZQJVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,19(25)22-15-10-5-6-11-16(15)26-3)18(24)21-14-9-7-8-13(12-14)17(23)27-4/h5-12H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).