methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

C19H27NO4 — CID 163862309

About methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 163862309) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
• PubChem CID: 163862309
• Molecular Formula: C19H27NO4
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.19
• IUPAC Name: methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
• SMILES: COC(=O)C1Cc2cc(C(=O)C(CN(C)C)C(C)C)c(C)cc2O1
• InChI: InChI=1S/C19H27NO4/c1-11(2)15(10-20(4)5)18(21)14-8-13-9-17(19(22)23-6)24-16(13)7-12(14)3/h7-8,11,15,17H,9-10H2,1-6H3
• InChIKey: TXOIDRXKYBLROO-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?

The IUPAC name of methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 163862309) is methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?

The canonical SMILES for methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc(C(=O)C(CN(C)C)C(C)C)c(C)cc2O1.

What is the InChIKey of methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?

The InChIKey is TXOIDRXKYBLROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(2)15(10-20(4)5)18(21)14-8-13-9-17(19(22)23-6)24-16(13)7-12(14)3/h7-8,11,15,17H,9-10H2,1-6H3.

What are the key properties of methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?

methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 163862309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).