1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

C18H33IN4O — CID 109407967

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-11-12-22(4)15(2)3)21-13-17(14-23)16-9-7-6-8-10-16;/h6-10,15,17,23H,5,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyWEUCIPDNCUAISY-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.28
Rot. Bonds9

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (PubChem CID 109407967) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
PubChem CID109407967
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(C)C.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-11-12-22(4)15(2)3)21-13-17(14-23)16-9-7-6-8-10-16;/h6-10,15,17,23H,5,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyWEUCIPDNCUAISY-UHFFFAOYSA-N
XLogP2.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408977
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 109409494
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410711
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409434
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409475
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109407973
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methoxypropyl)guanidine
CID 109410343
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide (CID 109407967) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCN(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is WEUCIPDNCUAISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-19-18(20-11-12-22(4)15(2)3)21-13-17(14-23)16-9-7-6-8-10-16;/h6-10,15,17,23H,5,11-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 2.28, 9 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-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109407967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).