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

C21H37IN4O — CID 109410744

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCCC(C)C1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-18(3)25-12-8-9-17(2)15-25)24-14-20(16-26)19-10-6-5-7-11-19;/h5-7,10-11,17-18,20,26H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyATOJJEJMZXSDNJ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.06
Rot. Bonds8

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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109410744) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109410744
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCCC(C)C1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-18(3)25-12-8-9-17(2)15-25)24-14-20(16-26)19-10-6-5-7-11-19;/h5-7,10-11,17-18,20,26H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyATOJJEJMZXSDNJ-UHFFFAOYSA-N
XLogP3.06
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.06
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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109407912
1-ethyl-2-[2-(3-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine
CID 111849107
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968185
1-(4-hydroxy-2-phenylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]urea
CID 111450668
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 109409785
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111234307
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111532276
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109408465
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 109411090
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109408961

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 109410744) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCCC(C)C1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ATOJJEJMZXSDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-22-21(23-13-18(3)25-12-8-9-17(2)15-25)24-14-20(16-26)19-10-6-5-7-11-19;/h5-7,10-11,17-18,20,26H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109410744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).