ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C25H27N3O4 — CID 156569985

IUPACethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(C)c2oc(CNc3ccn(C)n3)cc2c1
InChIInChI=1S/C25H27N3O4/c1-4-30-24(29)14-19-7-5-6-8-22(19)31-16-18-11-17(2)25-20(12-18)13-21(32-25)15-26-23-9-10-28(3)27-23/h5-13H,4,14-16H2,1-3H3,(H,26,27)
InChIKeyARVBGBMPLVMZOK-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.77
Rot. Bonds9

About ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 156569985) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID156569985
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(C)c2oc(CNc3ccn(C)n3)cc2c1
InChIInChI=1S/C25H27N3O4/c1-4-30-24(29)14-19-7-5-6-8-22(19)31-16-18-11-17(2)25-20(12-18)13-21(32-25)15-26-23-9-10-28(3)27-23/h5-13H,4,14-16H2,1-3H3,(H,26,27)
InChIKeyARVBGBMPLVMZOK-UHFFFAOYSA-N
XLogP4.77
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561063
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775
tert-butyl 2-[2-[[7-methyl-5-(phenoxymethyl)-1-benzofuran-2-yl]methoxy]phenyl]acetate;ethane
CID 156725378
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139576505
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139576026
ethyl 2-[2-[(8-bromoquinolin-6-yl)methoxy]phenyl]acetate
CID 139561384
ethyl 2-[(1-methylpyrazol-3-yl)amino]acetate
CID 79778560
ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 156569985) is ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(C)c2oc(CNc3ccn(C)n3)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is ARVBGBMPLVMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-30-24(29)14-19-7-5-6-8-22(19)31-16-18-11-17(2)25-20(12-18)13-21(32-25)15-26-23-9-10-28(3)27-23/h5-13H,4,14-16H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 433.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-methyl-2-[[(1-methylpyrazol-3-yl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).