ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H30N2O4 — CID 139560157

IUPACethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CNC)cc2c1
InChIInChI=1S/C28H30N2O4/c1-3-32-27(31)15-22-8-4-5-10-26(22)33-18-20-12-23-14-24(17-30-2)34-28(23)25(13-20)21-9-6-7-19(11-21)16-29/h4-14,30H,3,15-18,29H2,1-2H3
InChIKeyXKLJGSKNBPMBOM-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.96
Rot. Bonds10

About ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560157) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID139560157
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CNC)cc2c1
InChIInChI=1S/C28H30N2O4/c1-3-32-27(31)15-22-8-4-5-10-26(22)33-18-20-12-23-14-24(17-30-2)34-28(23)25(13-20)21-9-6-7-19(11-21)16-29/h4-14,30H,3,15-18,29H2,1-2H3
InChIKeyXKLJGSKNBPMBOM-UHFFFAOYSA-N
XLogP4.96
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560953
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010
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-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157188122
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561430
ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate
CID 170053674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560157) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CNC)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is XKLJGSKNBPMBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-3-32-27(31)15-22-8-4-5-10-26(22)33-18-20-12-23-14-24(17-30-2)34-28(23)25(13-20)21-9-6-7-19(11-21)16-29/h4-14,30H,3,15-18,29H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 458.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).