ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine

C18H23NO4 — CID 145274258

IUPACethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
SMILESCCOC(=O)c1oc2ccc(C=O)cc2c1C.CNC1CCC1
InChIInChI=1S/C13H12O4.C5H11N/c1-3-16-13(15)12-8(2)10-6-9(7-14)4-5-11(10)17-12;1-6-5-3-2-4-5/h4-7H,3H2,1-2H3;5-6H,2-4H2,1H3
InChIKeyAGPPQQHLTAKLRN-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.49
Rot. Bonds4

About ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine

ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine (PubChem CID 145274258) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine.

Molecular Properties

Compound Nameethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
PubChem CID145274258
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
SMILESCCOC(=O)c1oc2ccc(C=O)cc2c1C.CNC1CCC1
InChIInChI=1S/C13H12O4.C5H11N/c1-3-16-13(15)12-8(2)10-6-9(7-14)4-5-11(10)17-12;1-6-5-3-2-4-5/h4-7H,3H2,1-2H3;5-6H,2-4H2,1H3
InChIKeyAGPPQQHLTAKLRN-UHFFFAOYSA-N
XLogP3.49
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine 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 ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine?
The IUPAC name of ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine (CID 145274258) is ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine.
What is the SMILES notation for ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine?
The canonical SMILES for ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine is CCOC(=O)c1oc2ccc(C=O)cc2c1C.CNC1CCC1.
What is the InChIKey of ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine?
The InChIKey is AGPPQQHLTAKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4.C5H11N/c1-3-16-13(15)12-8(2)10-6-9(7-14)4-5-11(10)17-12;1-6-5-3-2-4-5/h4-7H,3H2,1-2H3;5-6H,2-4H2,1H3.
What are the key properties of ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine?
ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine has a molecular weight of 317.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine is sourced from PubChem (CID 145274258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).