methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C25H25N3O4 — CID 153350266

About methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 153350266) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 153350266
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1
• InChI: InChI=1S/C25H25N3O4/c1-30-24(29)12-19-3-2-16(13-26)10-23(19)32-15-17-8-20-5-7-31-25(20)22(9-17)18-4-6-28-21(11-18)14-27/h2-11H,12-15,26-27H2,1H3
• InChIKey: HSEVTOCFFQUAEI-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 113.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 153350266) is methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.

What is the InChIKey of methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is HSEVTOCFFQUAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-30-24(29)12-19-3-2-16(13-26)10-23(19)32-15-17-8-20-5-7-31-25(20)22(9-17)18-4-6-28-21(11-18)14-27/h2-11H,12-15,26-27H2,1H3.

What are the key properties of methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 431.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).