1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C16H26IN3O2 — CID 111099443

IUPAC1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOCc1ccc(OC)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-13(2)11-19-16(17)18-9-4-10-21-12-14-5-7-15(20-3)8-6-14;/h5-8H,1,4,9-12H2,2-3H3,(H3,17,18,19);1H
InChIKeyJXBYOXBJVTUPDH-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.70
Rot. Bonds9

About 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111099443) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111099443
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOCc1ccc(OC)cc1.I
InChIInChI=1S/C16H25N3O2.HI/c1-13(2)11-19-16(17)18-9-4-10-21-12-14-5-7-15(20-3)8-6-14;/h5-8H,1,4,9-12H2,2-3H3,(H3,17,18,19);1H
InChIKeyJXBYOXBJVTUPDH-UHFFFAOYSA-N
XLogP2.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
1-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110935407
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099417
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111806160
1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111099443) is 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCOCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is JXBYOXBJVTUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-13(2)11-19-16(17)18-9-4-10-21-12-14-5-7-15(20-3)8-6-14;/h5-8H,1,4,9-12H2,2-3H3,(H3,17,18,19);1H.
What are the key properties of 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).