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'}

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Related Compounds

ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197

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).