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

C22H39IN4O — CID 109411090

IUPAC1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-3-23-22(25-17-21(18-27)20-9-5-4-6-10-20)24-13-7-8-14-26-15-11-19(2)12-16-26;/h4-6,9-10,19,21,27H,3,7-8,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyMOZYRLFDROFPIB-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.45
Rot. Bonds10

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

1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109411090) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID109411090
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC Name1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCC(C)CC1.I
InChIInChI=1S/C22H38N4O.HI/c1-3-23-22(25-17-21(18-27)20-9-5-4-6-10-20)24-13-7-8-14-26-15-11-19(2)12-16-26;/h4-6,9-10,19,21,27H,3,7-8,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyMOZYRLFDROFPIB-UHFFFAOYSA-N
XLogP3.45
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.45
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-pyrrolidin-1-ylbutyl)guanidine
CID 109409941
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109410736
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109408035
2-(2,3-diphenylpropyl)-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109389440
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342752
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109411057
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109411078
1-[3-(dimethylamino)propyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410710

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 109411090) is 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(CO)c1ccccc1)NCCCCN1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is MOZYRLFDROFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-3-23-22(25-17-21(18-27)20-9-5-4-6-10-20)24-13-7-8-14-26-15-11-19(2)12-16-26;/h4-6,9-10,19,21,27H,3,7-8,11-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.45, 10 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-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109411090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).