1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide

C15H26IN3O2 — CID 111054914

IUPAC1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(C)C)c1.I
InChIInChI=1S/C15H25N3O2.HI/c1-11(2)6-5-9-17-15(16)18-13-10-12(19-3)7-8-14(13)20-4;/h7-8,10-11H,5-6,9H2,1-4H3,(H3,16,17,18);1H
InChIKeyNCXBCURVXOZCKN-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.48
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111054914) has the molecular formula C15H26IN3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111054914
Molecular FormulaC15H26IN3O2
Molecular Weight407.30 g/mol
Exact Mass407.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(C)C)c1.I
InChIInChI=1S/C15H25N3O2.HI/c1-11(2)6-5-9-17-15(16)18-13-10-12(19-3)7-8-14(13)20-4;/h7-8,10-11H,5-6,9H2,1-4H3,(H3,16,17,18);1H
InChIKeyNCXBCURVXOZCKN-UHFFFAOYSA-N
XLogP3.48
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040720
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111085042
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
1-(2,5-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine
CID 111029946
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316
1-(2,5-dimethoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811230

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide (CID 111054914) is 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCCC(C)C)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is NCXBCURVXOZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.HI/c1-11(2)6-5-9-17-15(16)18-13-10-12(19-3)7-8-14(13)20-4;/h7-8,10-11H,5-6,9H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111054914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).