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

C31H35N3O4 — CID 139560154

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560154) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• PubChem CID: 139560154
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
• SMILES: NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CNCC4CCCNC4)oc23)c1
• InChI: InChI=1S/C31H35N3O4/c32-16-21-5-3-8-24(11-21)28-13-23(20-37-29-9-2-1-7-25(29)15-30(35)36)12-26-14-27(38-31(26)28)19-34-18-22-6-4-10-33-17-22/h1-3,5,7-9,11-14,22,33-34H,4,6,10,15-20,32H2,(H,35,36)
• InChIKey: XWKRKARRMNLKFP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 109.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560154) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CNCC4CCCNC4)oc23)c1.

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

The InChIKey is XWKRKARRMNLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c32-16-21-5-3-8-24(11-21)28-13-23(20-37-29-9-2-1-7-25(29)15-30(35)36)12-26-14-27(38-31(26)28)19-34-18-22-6-4-10-33-17-22/h1-3,5,7-9,11-14,22,33-34H,4,6,10,15-20,32H2,(H,35,36).

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 513.64 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(piperidin-3-ylmethylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).