methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate

C19H22N2O3 — CID 88849506

IUPACmethyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)(C=O)CCNc2ccccc2)cc1
InChIInChI=1S/C19H22N2O3/c1-19(14-22,12-13-20-16-6-4-3-5-7-16)21-17-10-8-15(9-11-17)18(23)24-2/h3-11,14,20-21H,12-13H2,1-2H3
InChIKeyFYMBYXJBGDIXMM-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.34
Rot. Bonds8

About methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate

methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate (PubChem CID 88849506) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate
PubChem CID88849506
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)(C=O)CCNc2ccccc2)cc1
InChIInChI=1S/C19H22N2O3/c1-19(14-22,12-13-20-16-6-4-3-5-7-16)21-17-10-8-15(9-11-17)18(23)24-2/h3-11,14,20-21H,12-13H2,1-2H3
InChIKeyFYMBYXJBGDIXMM-UHFFFAOYSA-N
XLogP3.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-phenylethylamino)benzoate
CID 43217242
methane;methyl 4-anilinobenzoate
CID 160948347
3-(4-methoxycarbonylanilino)propyl-triphenylphosphanium
CID 176907747
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[(3-anilinopropanoylamino)methyl]benzoate
CID 37251734
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
CID 70401384
methyl 4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]benzoate
CID 110653773
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate (CID 88849506) is methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate is COC(=O)c1ccc(NC(C)(C=O)CCNc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate?
The InChIKey is FYMBYXJBGDIXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(14-22,12-13-20-16-6-4-3-5-7-16)21-17-10-8-15(9-11-17)18(23)24-2/h3-11,14,20-21H,12-13H2,1-2H3.
What are the key properties of methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate?
methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-anilino-2-methyl-1-oxobutan-2-yl)amino]benzoate is sourced from PubChem (CID 88849506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).