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

C24H41IN4O2 — CID 111316275

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

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111316275) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111316275
• Molecular Formula: C24H41IN4O2
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.23
• IUPAC Name: 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C24H40N4O2.HI/c1-5-25-23(27-21-10-14-28(15-11-21)19(2)3)26-18-24(12-16-30-17-13-24)20-6-8-22(29-4)9-7-20;/h6-9,19,21H,5,10-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: VZEUSKZCODBHFK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	3.79
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-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111316275) is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NC1CCN(C(C)C)CC1.I.

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

The InChIKey is VZEUSKZCODBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-5-25-23(27-21-10-14-28(15-11-21)19(2)3)26-18-24(12-16-30-17-13-24)20-6-8-22(29-4)9-7-20;/h6-9,19,21H,5,10-18H2,1-4H3,(H2,25,26,27);1H.

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

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111316275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).