1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C19H34IN3O2 — CID 111971947

IUPAC1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C19H33N3O2.HI/c1-15(2)10-12-24-13-11-21-19(20-4)22-14-16(3)17-8-6-7-9-18(17)23-5;/h6-9,15-16H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyLQLLAZHTQQZHPR-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.64
Rot. Bonds10

About 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971947) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971947
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C19H33N3O2.HI/c1-15(2)10-12-24-13-11-21-19(20-4)22-14-16(3)17-8-6-7-9-18(17)23-5;/h6-9,15-16H,10-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyLQLLAZHTQQZHPR-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.64
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-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 109402584
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402861
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109410841
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971947) is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is LQLLAZHTQQZHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-15(2)10-12-24-13-11-21-19(20-4)22-14-16(3)17-8-6-7-9-18(17)23-5;/h6-9,15-16H,10-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).