1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C23H40IN5O3 — CID 111348543

About 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348543) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348543
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: I.O=C1CCCCCN1CCC/N=C(\NCCCN1CCOCC1)NCCc1ccco1
• InChI: InChI=1S/C23H39N5O3.HI/c29-22-8-2-1-3-14-28(22)15-6-11-25-23(26-12-9-21-7-4-18-31-21)24-10-5-13-27-16-19-30-20-17-27;/h4,7,18H,1-3,5-6,8-17,19-20H2,(H2,24,25,26);1H
• InChIKey: OMMDVUNKMLYMKG-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348543) is 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is I.O=C1CCCCCN1CCC/N=C(\NCCCN1CCOCC1)NCCc1ccco1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OMMDVUNKMLYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c29-22-8-2-1-3-14-28(22)15-6-11-25-23(26-12-9-21-7-4-18-31-21)24-10-5-13-27-16-19-30-20-17-27;/h4,7,18H,1-3,5-6,8-17,19-20H2,(H2,24,25,26);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).