methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H28N2O4 — CID 90691304

About methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90691304) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 90691304
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(NCc3ccc(C)c(-c4ccc(OC)nc4)c3C)ccc21
• InChI: InChI=1S/C26H28N2O4/c1-16-5-6-18(17(2)26(16)19-7-10-24(30-3)28-14-19)13-27-21-8-9-22-20(11-25(29)31-4)15-32-23(22)12-21/h5-10,12,14,20,27H,11,13,15H2,1-4H3
• InChIKey: GKCLWDWNRXILGH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90691304) is methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(NCc3ccc(C)c(-c4ccc(OC)nc4)c3C)ccc21.

What is the InChIKey of methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is GKCLWDWNRXILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-16-5-6-18(17(2)26(16)19-7-10-24(30-3)28-14-19)13-27-21-8-9-22-20(11-25(29)31-4)15-32-23(22)12-21/h5-10,12,14,20,27H,11,13,15H2,1-4H3.

What are the key properties of methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 432.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[3-(6-methoxy-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).