1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C19H27IN4O — CID 109411022

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1cccnc1.I
InChIInChI=1S/C19H26N4O.HI/c1-2-21-19(22-12-10-16-7-6-11-20-13-16)23-14-18(15-24)17-8-4-3-5-9-17;/h3-9,11,13,18,24H,2,10,12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyGRFDOYMNXCHZEU-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.57
Rot. Bonds8

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 109411022) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID109411022
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCc1cccnc1.I
InChIInChI=1S/C19H26N4O.HI/c1-2-21-19(22-12-10-16-7-6-11-20-13-16)23-14-18(15-24)17-8-4-3-5-9-17;/h3-9,11,13,18,24H,2,10,12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyGRFDOYMNXCHZEU-UHFFFAOYSA-N
XLogP2.57
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.57
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-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411062
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111622618
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-quinolin-8-ylethyl)guanidine
CID 109408458
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408486
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109409922
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 109411022) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCc1cccnc1.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is GRFDOYMNXCHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-2-21-19(22-12-10-16-7-6-11-20-13-16)23-14-18(15-24)17-8-4-3-5-9-17;/h3-9,11,13,18,24H,2,10,12,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 2.57, 8 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-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109411022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).