prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate

C13H16N2O4 — CID 22986142

IUPACprop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate
SMILESC=CCOC(=O)c1cc(N)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-5-19-13(17)10-6-9(7-11(14)8-10)12(16)15(2)18-3/h4,6-8H,1,5,14H2,2-3H3
InChIKeyGJINDKKCLQOWMV-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.25
Rot. Bonds5

About prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate

prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate (PubChem CID 22986142) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate
PubChem CID22986142
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameprop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate
SMILESC=CCOC(=O)c1cc(N)cc(C(=O)N(C)OC)c1
InChIInChI=1S/C13H16N2O4/c1-4-5-19-13(17)10-6-9(7-11(14)8-10)12(16)15(2)18-3/h4,6-8H,1,5,14H2,2-3H3
InChIKeyGJINDKKCLQOWMV-UHFFFAOYSA-N
XLogP1.25
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate?
The IUPAC name of prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate (CID 22986142) is prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate.
What is the SMILES notation for prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate?
The canonical SMILES for prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate is C=CCOC(=O)c1cc(N)cc(C(=O)N(C)OC)c1.
What is the InChIKey of prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate?
The InChIKey is GJINDKKCLQOWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-5-19-13(17)10-6-9(7-11(14)8-10)12(16)15(2)18-3/h4,6-8H,1,5,14H2,2-3H3.
What are the key properties of prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate?
prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-amino-5-[methoxy(methyl)carbamoyl]benzoate is sourced from PubChem (CID 22986142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).