3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C26H29N3O4 — CID 42213797

About 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 42213797) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• PubChem CID: 42213797
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
• SMILES: COc1ccc(CCC(=O)NC[C@H]2Cc3cccc(-c4nc(C)cc(C)n4)c3O2)cc1OC
• InChI: InChI=1S/C26H29N3O4/c1-16-12-17(2)29-26(28-16)21-7-5-6-19-14-20(33-25(19)21)15-27-24(30)11-9-18-8-10-22(31-3)23(13-18)32-4/h5-8,10,12-13,20H,9,11,14-15H2,1-4H3,(H,27,30)/t20-/m1/s1
• InChIKey: UWBQRHZXAMAVML-HXUWFJFHSA-N
• XLogP: 3.83
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 42213797) is 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is COc1ccc(CCC(=O)NC[C@H]2Cc3cccc(-c4nc(C)cc(C)n4)c3O2)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

The InChIKey is UWBQRHZXAMAVML-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16-12-17(2)29-26(28-16)21-7-5-6-19-14-20(33-25(19)21)15-27-24(30)11-9-18-8-10-22(31-3)23(13-18)32-4/h5-8,10,12-13,20H,9,11,14-15H2,1-4H3,(H,27,30)/t20-/m1/s1.

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?

3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 447.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 42213797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).