2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

C17H30IN3O — CID 111075012

IUPAC2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCCCOCC/N=C(\N)Nc1c(CC)cccc1CC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-7-12-21-13-11-19-17(18)20-16-14(5-2)9-8-10-15(16)6-3;/h8-10H,4-7,11-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyUUWVXRAKPINJBU-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.97
Rot. Bonds9

About 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide

2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (PubChem CID 111075012) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
PubChem CID111075012
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
SMILESCCCCOCC/N=C(\N)Nc1c(CC)cccc1CC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-7-12-21-13-11-19-17(18)20-16-14(5-2)9-8-10-15(16)6-3;/h8-10H,4-7,11-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyUUWVXRAKPINJBU-UHFFFAOYSA-N
XLogP3.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
1-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide (CID 111075012) is 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is CCCCOCC/N=C(\N)Nc1c(CC)cccc1CC.I.
What is the InChIKey of 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
The InChIKey is UUWVXRAKPINJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-7-12-21-13-11-19-17(18)20-16-14(5-2)9-8-10-15(16)6-3;/h8-10H,4-7,11-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide?
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111075012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).