1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide

C23H30IN3O3 — CID 111665101

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111665101) has the molecular formula C23H30IN3O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111665101
• Molecular Formula: C23H30IN3O3
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C#CCOc1cc(C/N=C(\NCC)NCCC(O)c2ccccc2)ccc1OC.I
• InChI: InChI=1S/C23H29N3O3.HI/c1-4-15-29-22-16-18(11-12-21(22)28-3)17-26-23(24-5-2)25-14-13-20(27)19-9-7-6-8-10-19;/h1,6-12,16,20,27H,5,13-15,17H2,2-3H3,(H2,24,25,26);1H
• InChIKey: JRKYRFRATIPSEM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide (CID 111665101) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide is C#CCOc1cc(C/N=C(\NCC)NCCC(O)c2ccccc2)ccc1OC.I.

What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is JRKYRFRATIPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.HI/c1-4-15-29-22-16-18(11-12-21(22)28-3)17-26-23(24-5-2)25-14-13-20(27)19-9-7-6-8-10-19;/h1,6-12,16,20,27H,5,13-15,17H2,2-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).