1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine

C22H36N4O3 — CID 111381886

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine (PubChem CID 111381886) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
• PubChem CID: 111381886
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCN(CCOC)C1CC1)OC(C)C2
• InChI: InChI=1S/C22H36N4O3/c1-5-28-20-13-17-12-16(2)29-21(17)14-18(20)15-25-22(23-3)24-8-9-26(10-11-27-4)19-6-7-19/h13-14,16,19H,5-12,15H2,1-4H3,(H2,23,24,25)
• InChIKey: QAQOZEXFLOJXSK-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine (CID 111381886) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine.

What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine is CCOc1cc2c(cc1CN/C(=N/C)NCCN(CCOC)C1CC1)OC(C)C2.

What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

The InChIKey is QAQOZEXFLOJXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-28-20-13-17-12-16(2)29-21(17)14-18(20)15-25-22(23-3)24-8-9-26(10-11-27-4)19-6-7-19/h13-14,16,19H,5-12,15H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine?

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine has a molecular weight of 404.56 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111381886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).