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

C19H22N2O3 — CID 112989351

IUPACethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)21-18(22)13(2)3/h5-13,20H,4H2,1-3H3,(H,21,22)
InChIKeyULYASIJIPNSXQI-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.20
Rot. Bonds6

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

ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate (PubChem CID 112989351) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
PubChem CID112989351
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)21-18(22)13(2)3/h5-13,20H,4H2,1-3H3,(H,21,22)
InChIKeyULYASIJIPNSXQI-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-(2-methylpropanoylamino)benzoate
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ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
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(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate?
The IUPAC name of ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate (CID 112989351) is ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate?
The canonical SMILES for ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate is CCOC(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate?
The InChIKey is ULYASIJIPNSXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-24-19(23)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)21-18(22)13(2)3/h5-13,20H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate?
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate is sourced from PubChem (CID 112989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).