1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

C23H34IN3O2 — CID 109409922

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCOCc1ccccc1.I
InChIInChI=1S/C23H33N3O2.HI/c1-2-24-23(26-17-22(18-27)21-13-7-4-8-14-21)25-15-9-10-16-28-19-20-11-5-3-6-12-20;/h3-8,11-14,22,27H,2,9-10,15-19H2,1H3,(H2,24,25,26);1H
InChIKeyKZLUTCYAHGBVFO-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.93
Rot. Bonds12

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 109409922) has the molecular formula C23H34IN3O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID109409922
Molecular FormulaC23H34IN3O2
Molecular Weight511.45 g/mol
Exact Mass511.17
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCOCc1ccccc1.I
InChIInChI=1S/C23H33N3O2.HI/c1-2-24-23(26-17-22(18-27)21-13-7-4-8-14-21)25-15-9-10-16-28-19-20-11-5-3-6-12-20;/h3-8,11-14,22,27H,2,9-10,15-19H2,1H3,(H2,24,25,26);1H
InChIKeyKZLUTCYAHGBVFO-UHFFFAOYSA-N
XLogP3.93
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109411057
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408980
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109407967

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 109409922) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCCOCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is KZLUTCYAHGBVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.HI/c1-2-24-23(26-17-22(18-27)21-13-7-4-8-14-21)25-15-9-10-16-28-19-20-11-5-3-6-12-20;/h3-8,11-14,22,27H,2,9-10,15-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 109409922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).