2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C26H26N2O4 — CID 139560638

IUPAC2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C26H26N2O4/c27-9-8-22-13-21-11-18(16-31-24-7-2-1-5-20(24)14-25(29)30)12-23(26(21)32-22)19-6-3-4-17(10-19)15-28/h1-7,10-13H,8-9,14-16,27-28H2,(H,29,30)
InChIKeyKAAHQAFQBDAHLY-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.27
Rot. Bonds9

About 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560638) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560638
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C26H26N2O4/c27-9-8-22-13-21-11-18(16-31-24-7-2-1-5-20(24)14-25(29)30)12-23(26(21)32-22)19-6-3-4-17(10-19)15-28/h1-7,10-13H,8-9,14-16,27-28H2,(H,29,30)
InChIKeyKAAHQAFQBDAHLY-UHFFFAOYSA-N
XLogP4.27
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
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
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-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
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-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560154
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane
CID 153350603
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-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560638) is 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1.
What is the InChIKey of 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is KAAHQAFQBDAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c27-9-8-22-13-21-11-18(16-31-24-7-2-1-5-20(24)14-25(29)30)12-23(26(21)32-22)19-6-3-4-17(10-19)15-28/h1-7,10-13H,8-9,14-16,27-28H2,(H,29,30).
What are the key properties of 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).