1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C17H30IN3O — CID 111822828

IUPAC1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-12(2)9-15(7-8-21)11-19-17(18)20-16-6-5-13(3)14(4)10-16;/h5-6,10,12,15,21H,7-9,11H2,1-4H3,(H3,18,19,20);1H
InChIKeyCETVNLYMULTOHZ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.69
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111822828) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111822828
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-12(2)9-15(7-8-21)11-19-17(18)20-16-6-5-13(3)14(4)10-16;/h5-6,10,12,15,21H,7-9,11H2,1-4H3,(H3,18,19,20);1H
InChIKeyCETVNLYMULTOHZ-UHFFFAOYSA-N
XLogP3.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.69
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-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111822869
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111822740
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3,4-dimethylphenyl)guanidine
CID 111975333
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111822828) is 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is CETVNLYMULTOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-12(2)9-15(7-8-21)11-19-17(18)20-16-6-5-13(3)14(4)10-16;/h5-6,10,12,15,21H,7-9,11H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111822828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).