ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate

C22H26N2O4 — CID 57004696

IUPACethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCCN(CC)c3cccnc3)c2c1C
InChIInChI=1S/C22H26N2O4/c1-4-24(17-9-7-12-23-15-17)13-8-14-27-18-10-6-11-19-20(18)16(3)21(28-19)22(25)26-5-2/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3
InChIKeyAVQQQXCMYTXZSS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.61
Rot. Bonds9

About ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 57004696) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID57004696
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCCN(CC)c3cccnc3)c2c1C
InChIInChI=1S/C22H26N2O4/c1-4-24(17-9-7-12-23-15-17)13-8-14-27-18-10-6-11-19-20(18)16(3)21(28-19)22(25)26-5-2/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3
InChIKeyAVQQQXCMYTXZSS-UHFFFAOYSA-N
XLogP4.61
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate 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 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate (CID 57004696) is ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(OCCCN(CC)c3cccnc3)c2c1C.
What is the InChIKey of ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AVQQQXCMYTXZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-24(17-9-7-12-23-15-17)13-8-14-27-18-10-6-11-19-20(18)16(3)21(28-19)22(25)26-5-2/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3.
What are the key properties of ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 57004696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).