1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine

C21H30N4O2S — CID 111347776

About 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111347776) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
• PubChem CID: 111347776
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
• SMILES: O=C1CCCCCN1CCCN/C(=N/Cc1cccs1)NCCc1ccco1
• InChI: InChI=1S/C21H30N4O2S/c26-20-9-2-1-3-13-25(20)14-6-11-22-21(24-17-19-8-5-16-28-19)23-12-10-18-7-4-15-27-18/h4-5,7-8,15-16H,1-3,6,9-14,17H2,(H2,22,23,24)
• InChIKey: LPLLYMWBSXWUQK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111347776) is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine is O=C1CCCCCN1CCCN/C(=N/Cc1cccs1)NCCc1ccco1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?

The InChIKey is LPLLYMWBSXWUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c26-20-9-2-1-3-13-25(20)14-6-11-22-21(24-17-19-8-5-16-28-19)23-12-10-18-7-4-15-27-18/h4-5,7-8,15-16H,1-3,6,9-14,17H2,(H2,22,23,24).

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine?

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111347776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).