2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C27H33N3O4 — CID 67137929

About 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67137929) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 67137929
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2
• InChI: InChI=1S/C27H33N3O4/c1-6-33-23-12-19-14-30(26(28)20(19)10-18(23)13-24(32)29-5)15-22(31)17-9-16-7-8-34-25(16)21(11-17)27(2,3)4/h9-12,28H,6-8,13-15H2,1-5H3,(H,29,32)/b28-26-
• InChIKey: ARSCWKAGCLOSRB-SGEDCAFJSA-N
• XLogP: 3.63
• TPSA: 91.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67137929) is 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2.

What is the InChIKey of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The InChIKey is ARSCWKAGCLOSRB-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-6-33-23-12-19-14-30(26(28)20(19)10-18(23)13-24(32)29-5)15-22(31)17-9-16-7-8-34-25(16)21(11-17)27(2,3)4/h9-12,28H,6-8,13-15H2,1-5H3,(H,29,32)/b28-26-.

What are the key properties of 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 463.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67137929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).