1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C18H33IN4O — CID 111716557

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C18H32N4O.HI/c1-5-18(6-2,11-12-23)14-21-17(19-7-3)20-13-16-10-8-9-15(4)22-16;/h8-10,23H,5-7,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyBTNBFHWCNKVRLF-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.25
Rot. Bonds9

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111716557) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111716557
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C18H32N4O.HI/c1-5-18(6-2,11-12-23)14-21-17(19-7-3)20-13-16-10-8-9-15(4)22-16;/h8-10,23H,5-7,11-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyBTNBFHWCNKVRLF-UHFFFAOYSA-N
XLogP3.25
TPSA69.54 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 ≤ 53.25
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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111716558
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111716615
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111162120
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111321094
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111716148
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111716557) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)n1)NCC(CC)(CC)CCO.I.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is BTNBFHWCNKVRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-18(6-2,11-12-23)14-21-17(19-7-3)20-13-16-10-8-9-15(4)22-16;/h8-10,23H,5-7,11-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).