1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C21H29ClIN3O3 — CID 110937327

About 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110937327) has the molecular formula C21H29ClIN3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110937327
• Molecular Formula: C21H29ClIN3O3
• Molecular Weight: 533.84 g/mol
• Exact Mass: 533.09
• IUPAC Name: 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccco1)NCC1(c2cc(Cl)ccc2OC)CCOCC1.I
• InChI: InChI=1S/C21H28ClN3O3.HI/c1-3-23-20(24-14-17-5-4-10-28-17)25-15-21(8-11-27-12-9-21)18-13-16(22)6-7-19(18)26-2;/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: HWJPUXJHVHKRGN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.84
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110937327) is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC1(c2cc(Cl)ccc2OC)CCOCC1.I.

What is the InChIKey of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is HWJPUXJHVHKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.HI/c1-3-23-20(24-14-17-5-4-10-28-17)25-15-21(8-11-27-12-9-21)18-13-16(22)6-7-19(18)26-2;/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110937327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).