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

C24H34IN3O3 — CID 111248966

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111248966) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111248966
• Molecular Formula: C24H34IN3O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1)NCC1(c2ccc(OC)cc2)CCOCC1.I
• InChI: InChI=1S/C24H33N3O3.HI/c1-4-25-23(26-17-19-6-5-7-22(16-19)29-3)27-18-24(12-14-30-15-13-24)20-8-10-21(28-2)11-9-20;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: VAEFIIMEYPNHMK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	4.13
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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111248966) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC1(c2ccc(OC)cc2)CCOCC1.I.

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

The InChIKey is VAEFIIMEYPNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-4-25-23(26-17-19-6-5-7-22(16-19)29-3)27-18-24(12-14-30-15-13-24)20-8-10-21(28-2)11-9-20;/h5-11,16H,4,12-15,17-18H2,1-3H3,(H2,25,26,27);1H.

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).