2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

C16H26IN3O2 — CID 111832472

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCC1(C)COC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-16(12-20-13-16)11-19-15(17-2)18-9-6-10-21-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyZOBNYAFPYTZDFK-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.28
Rot. Bonds7

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111832472) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111832472
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCC1(C)COC1.I
InChIInChI=1S/C16H25N3O2.HI/c1-16(12-20-13-16)11-19-15(17-2)18-9-6-10-21-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyZOBNYAFPYTZDFK-UHFFFAOYSA-N
XLogP2.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.28
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

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826914
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111829963
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 109462046
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111832472) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(/NCCCOc1ccccc1)NCC1(C)COC1.I.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is ZOBNYAFPYTZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-16(12-20-13-16)11-19-15(17-2)18-9-6-10-21-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111832472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).