2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C15H26IN3O3 — CID 111075022

IUPAC2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCC/N=C(\N)Nc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C15H25N3O3.HI/c1-4-5-9-21-10-8-17-15(16)18-12-6-7-13(19-2)14(11-12)20-3;/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyJOGAPDVEWWMQPF-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.87
Rot. Bonds9

About 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111075022) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111075022
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Name2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCC/N=C(\N)Nc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C15H25N3O3.HI/c1-4-5-9-21-10-8-17-15(16)18-12-6-7-13(19-2)14(11-12)20-3;/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyJOGAPDVEWWMQPF-UHFFFAOYSA-N
XLogP2.87
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099417
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
2-(2-cycloheptyloxyethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111812561
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111075022) is 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is CCCCOCC/N=C(\N)Nc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is JOGAPDVEWWMQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-4-5-9-21-10-8-17-15(16)18-12-6-7-13(19-2)14(11-12)20-3;/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111075022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).