2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

C16H28IN3O2 — CID 111822956

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-16(5-2,10-11-20)12-18-15(17)19-13-6-8-14(21-3)9-7-13;/h6-9,20H,4-5,10-12H2,1-3H3,(H3,17,18,19);1H
InChIKeyIBSMSIYRSJCMIT-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.23
Rot. Bonds8

About 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111822956) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111822956
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCC(CC)(CCO)C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-4-16(5-2,10-11-20)12-18-15(17)19-13-6-8-14(21-3)9-7-13;/h6-9,20H,4-5,10-12H2,1-3H3,(H3,17,18,19);1H
InChIKeyIBSMSIYRSJCMIT-UHFFFAOYSA-N
XLogP3.23
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.23
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-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-ethoxyphenyl)-2-(2-hydroxyethyl)guanidine
CID 90644712
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684
2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
CID 111478598
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111822956) is 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is CCC(CC)(CCO)C/N=C(\N)Nc1ccc(OC)cc1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is IBSMSIYRSJCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-4-16(5-2,10-11-20)12-18-15(17)19-13-6-8-14(21-3)9-7-13;/h6-9,20H,4-5,10-12H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111822956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).