methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate

C18H20N2O3 — CID 112988412

IUPACmethyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C18H20N2O3/c1-12(2)17(21)20-14-10-8-13(9-11-14)19-16-7-5-4-6-15(16)18(22)23-3/h4-12,19H,1-3H3,(H,20,21)
InChIKeyLSHQMQFFKXNCNQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate

methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate (PubChem CID 112988412) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
PubChem CID112988412
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C18H20N2O3/c1-12(2)17(21)20-14-10-8-13(9-11-14)19-16-7-5-4-6-15(16)18(22)23-3/h4-12,19H,1-3H3,(H,20,21)
InChIKeyLSHQMQFFKXNCNQ-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
methyl 2-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112988416
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
CID 112988468
methyl 7-(2-methylpropanoylamino)naphthalene-1-carboxylate
CID 163232905
methyl 2-[(4-acetylphenyl)carbamoylamino]benzoate
CID 108992262
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate?
The IUPAC name of methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate (CID 112988412) is methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate.
What is the SMILES notation for methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate?
The canonical SMILES for methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate is COC(=O)c1ccccc1Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate?
The InChIKey is LSHQMQFFKXNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12(2)17(21)20-14-10-8-13(9-11-14)19-16-7-5-4-6-15(16)18(22)23-3/h4-12,19H,1-3H3,(H,20,21).
What are the key properties of methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate?
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate is sourced from PubChem (CID 112988412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).