methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate

C19H20N2O5 — CID 2362891

IUPACmethyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20N2O5/c1-25-18(23)14-5-3-13(4-6-14)11-20-12-17(22)21-16-9-7-15(8-10-16)19(24)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,22)
InChIKeyBENITXQPJQHZCF-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.99
Rot. Bonds7

About methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate

methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 2362891) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate
PubChem CID2362891
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20N2O5/c1-25-18(23)14-5-3-13(4-6-14)11-20-12-17(22)21-16-9-7-15(8-10-16)19(24)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,22)
InChIKeyBENITXQPJQHZCF-UHFFFAOYSA-N
XLogP1.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate (CID 2362891) is methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNCC(=O)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is BENITXQPJQHZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-18(23)14-5-3-13(4-6-14)11-20-12-17(22)21-16-9-7-15(8-10-16)19(24)26-2/h3-10,20H,11-12H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate?
methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 356.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 2362891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).