methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate

C12H16N2O4 — CID 89026105

IUPACmethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
SMILESCOCCNC(=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyNKACSQNLBWNPMO-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.43
Rot. Bonds5

About methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate

methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate (PubChem CID 89026105) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
PubChem CID89026105
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
SMILESCOCCNC(=O)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyNKACSQNLBWNPMO-UHFFFAOYSA-N
XLogP0.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The IUPAC name of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate (CID 89026105) is methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate is COCCNC(=O)c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
The InChIKey is NKACSQNLBWNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-6-5-14-11(15)9-7-8(12(16)18-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate?
methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate is sourced from PubChem (CID 89026105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).