1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C24H43IN4O2 — CID 109491833

About 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109491833) has the molecular formula C24H43IN4O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109491833
• Molecular Formula: C24H43IN4O2
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCN(CC(C)C)C1.I
• InChI: InChI=1S/C24H42N4O2.HI/c1-6-25-24(26-14-20-9-8-12-28(17-20)16-18(2)3)27-15-23(29)21-10-7-11-22(13-21)30-19(4)5;/h7,10-11,13,18-20,23,29H,6,8-9,12,14-17H2,1-5H3,(H2,25,26,27);1H
• InChIKey: KYUWDISHGRVNDH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
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-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 109491833) is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCN(CC(C)C)C1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is KYUWDISHGRVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2.HI/c1-6-25-24(26-14-20-9-8-12-28(17-20)16-18(2)3)27-15-23(29)21-10-7-11-22(13-21)30-19(4)5;/h7,10-11,13,18-20,23,29H,6,8-9,12,14-17H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109491833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).