1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C21H31IN4O2 — CID 109408035

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C21H30N4O2.HI/c1-2-22-21(24-16-19(17-26)18-10-4-3-5-11-18)23-13-7-9-15-25-14-8-6-12-20(25)27;/h3-6,8,10-12,14,19,26H,2,7,9,13,15-17H2,1H3,(H2,22,23,24);1H
InChIKeyRBXSWXMTIZJBEC-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.58
Rot. Bonds10

About 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 109408035) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID109408035
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C21H30N4O2.HI/c1-2-22-21(24-16-19(17-26)18-10-4-3-5-11-18)23-13-7-9-15-25-14-8-6-12-20(25)27;/h3-6,8,10-12,14,19,26H,2,7,9,13,15-17H2,1H3,(H2,22,23,24);1H
InChIKeyRBXSWXMTIZJBEC-UHFFFAOYSA-N
XLogP2.58
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109411054
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109409941
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
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
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111682347
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111677850
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710
1-(3-anilinopropyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410366
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 109410705

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 109408035) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is RBXSWXMTIZJBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-2-22-21(24-16-19(17-26)18-10-4-3-5-11-18)23-13-7-9-15-25-14-8-6-12-20(25)27;/h3-6,8,10-12,14,19,26H,2,7,9,13,15-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109408035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).