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

C35H36N2O4 — CID 139560374

IUPACethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CN(C)Cc3ccccc3)cc2c1
InChIInChI=1S/C35H36N2O4/c1-3-39-34(38)20-29-13-7-8-15-33(29)40-24-27-17-30-19-31(23-37(2)22-25-10-5-4-6-11-25)41-35(30)32(18-27)28-14-9-12-26(16-28)21-36/h4-19H,3,20-24,36H2,1-2H3
InChIKeyQQCGMVJNVJVDDX-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.88
Rot. Bonds12

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

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560374) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID139560374
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CN(C)Cc3ccccc3)cc2c1
InChIInChI=1S/C35H36N2O4/c1-3-39-34(38)20-29-13-7-8-15-33(29)40-24-27-17-30-19-31(23-37(2)22-25-10-5-4-6-11-25)41-35(30)32(18-27)28-14-9-12-26(16-28)21-36/h4-19H,3,20-24,36H2,1-2H3
InChIKeyQQCGMVJNVJVDDX-UHFFFAOYSA-N
XLogP6.88
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719
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
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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561430
ethyl 2-[2-[[7-(3-ethylphenyl)-2-formyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157188122
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
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560374) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(CN(C)Cc3ccccc3)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is QQCGMVJNVJVDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-3-39-34(38)20-29-13-7-8-15-33(29)40-24-27-17-30-19-31(23-37(2)22-25-10-5-4-6-11-25)41-35(30)32(18-27)28-14-9-12-26(16-28)21-36/h4-19H,3,20-24,36H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 548.68 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 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-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).