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

C22H26N2O4 — CID 510561

IUPACethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCCNCCc3cccnc3)c2c1C
InChIInChI=1S/C22H26N2O4/c1-3-26-22(25)21-16(2)20-18(8-4-9-19(20)28-21)27-14-6-12-23-13-10-17-7-5-11-24-15-17/h4-5,7-9,11,15,23H,3,6,10,12-14H2,1-2H3
InChIKeyCSDFPNRSGFWPAY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.91
Rot. Bonds10

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

ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate (PubChem CID 510561) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
PubChem CID510561
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OCCCNCCc3cccnc3)c2c1C
InChIInChI=1S/C22H26N2O4/c1-3-26-22(25)21-16(2)20-18(8-4-9-19(20)28-21)27-14-6-12-23-13-10-17-7-5-11-24-15-17/h4-5,7-9,11,15,23H,3,6,10,12-14H2,1-2H3
InChIKeyCSDFPNRSGFWPAY-UHFFFAOYSA-N
XLogP3.91
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
CID 57151671
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 68655897
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate (CID 510561) is ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(OCCCNCCc3cccnc3)c2c1C.
What is the InChIKey of ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate?
The InChIKey is CSDFPNRSGFWPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-26-22(25)21-16(2)20-18(8-4-9-19(20)28-21)27-14-6-12-23-13-10-17-7-5-11-24-15-17/h4-5,7-9,11,15,23H,3,6,10,12-14H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 510561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).