methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate

C19H20N2O4 — CID 108986948

IUPACmethyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H20N2O4/c1-12(2)13-7-9-15(10-8-13)20-17(22)18(23)21-16-6-4-5-14(11-16)19(24)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)
InChIKeyXRTMTAYFDDTKPO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.17
Rot. Bonds4

About methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate

methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate (PubChem CID 108986948) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
PubChem CID108986948
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H20N2O4/c1-12(2)13-7-9-15(10-8-13)20-17(22)18(23)21-16-6-4-5-14(11-16)19(24)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)
InChIKeyXRTMTAYFDDTKPO-UHFFFAOYSA-N
XLogP3.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
CID 108987464
N'-(3-chlorophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 44996296
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
methyl 3-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987523
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate (CID 108986948) is methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate?
The InChIKey is XRTMTAYFDDTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(2)13-7-9-15(10-8-13)20-17(22)18(23)21-16-6-4-5-14(11-16)19(24)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate?
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 108986948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).