1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C20H30N4O2 — CID 111950001

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111950001) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
• PubChem CID: 111950001
• Molecular Formula: C20H30N4O2
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.24
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
• SMILES: C/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1Cc2ccccc2O1
• InChI: InChI=1S/C20H30N4O2/c1-15-6-5-11-24(14-15)19(25)9-10-22-20(21-2)23-13-17-12-16-7-3-4-8-18(16)26-17/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H2,21,22,23)
• InChIKey: DALPJYUZQNFDGT-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111950001) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is C/N=C(\NCCC(=O)N1CCCC(C)C1)NCC1Cc2ccccc2O1.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

The InChIKey is DALPJYUZQNFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15-6-5-11-24(14-15)19(25)9-10-22-20(21-2)23-13-17-12-16-7-3-4-8-18(16)26-17/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H2,21,22,23).

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111950001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).