1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C16H26IN3O — CID 111079714

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOc1c(C)cccc1C.I
InChIInChI=1S/C16H25N3O.HI/c1-12(2)11-19-16(17)18-9-6-10-20-15-13(3)7-5-8-14(15)4;/h5,7-8H,1,6,9-11H2,2-4H3,(H3,17,18,19);1H
InChIKeyDFOBPCQKANGCJP-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.17
Rot. Bonds7

About 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111079714) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111079714
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOc1c(C)cccc1C.I
InChIInChI=1S/C16H25N3O.HI/c1-12(2)11-19-16(17)18-9-6-10-20-15-13(3)7-5-8-14(15)4;/h5,7-8H,1,6,9-11H2,2-4H3,(H3,17,18,19);1H
InChIKeyDFOBPCQKANGCJP-UHFFFAOYSA-N
XLogP3.17
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-[2-(3-tert-butylphenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111578642
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111099443
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111806160
2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide
CID 111579478
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111079714) is 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCOc1c(C)cccc1C.I.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is DFOBPCQKANGCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-12(2)11-19-16(17)18-9-6-10-20-15-13(3)7-5-8-14(15)4;/h5,7-8H,1,6,9-11H2,2-4H3,(H3,17,18,19);1H.
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111079714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).