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

C32H30N2O4 — CID 139560953

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560953) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139560953
• Molecular Formula: C32H30N2O4
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CNCc4ccccc4)oc23)c1
• InChI: InChI=1S/C32H30N2O4/c33-18-23-9-6-11-25(13-23)29-15-24(21-37-30-12-5-4-10-26(30)17-31(35)36)14-27-16-28(38-32(27)29)20-34-19-22-7-2-1-3-8-22/h1-16,34H,17-21,33H2,(H,35,36)
• InChIKey: MWYWMRKUEYPKNA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 97.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560953) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CNCc4ccccc4)oc23)c1.

What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

The InChIKey is MWYWMRKUEYPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c33-18-23-9-6-11-25(13-23)29-15-24(21-37-30-12-5-4-10-26(30)17-31(35)36)14-27-16-28(38-32(27)29)20-34-19-22-7-2-1-3-8-22/h1-16,34H,17-21,33H2,(H,35,36).

What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 506.60 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).