2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C17H38IN3O — CID 111822922

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)NC(C)CCCC(C)C.I
InChIInChI=1S/C17H37N3O.HI/c1-6-17(7-2,11-12-21)13-19-16(18)20-15(5)10-8-9-14(3)4;/h14-15,21H,6-13H2,1-5H3,(H3,18,19,20);1H
InChIKeyYUFSKOBLLYYTTG-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.91
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111822922) has the molecular formula C17H38IN3O and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111822922
Molecular FormulaC17H38IN3O
Molecular Weight427.42 g/mol
Exact Mass427.21
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)NC(C)CCCC(C)C.I
InChIInChI=1S/C17H37N3O.HI/c1-6-17(7-2,11-12-21)13-19-16(18)20-15(5)10-8-9-14(3)4;/h14-15,21H,6-13H2,1-5H3,(H3,18,19,20);1H
InChIKeyYUFSKOBLLYYTTG-UHFFFAOYSA-N
XLogP3.91
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[1-(2,4-dichlorophenyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)guanidine;hydroiodide
CID 111822946
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910
1-(4-hydroxybutan-2-yl)-2-propylguanidine
CID 83177933
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094977
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-(6-methylheptan-2-yl)guanidine
CID 111823821
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111096484
2-[2-[cyclopropyl(methyl)amino]propyl]-1-(6-methylheptan-2-yl)guanidine
CID 111099072
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
2-(4-hydroxy-2,2-dimethylbutyl)-1-propan-2-ylguanidine
CID 106148866
1-(6-methylheptan-2-yl)-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111802199

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111822922) is 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CCC(CC)(CCO)C/N=C(\N)NC(C)CCCC(C)C.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is YUFSKOBLLYYTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O.HI/c1-6-17(7-2,11-12-21)13-19-16(18)20-15(5)10-8-9-14(3)4;/h14-15,21H,6-13H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 427.42 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111822922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).