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

C15H24IN3O2 — CID 111826914

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1)NCC1(C)COC1.I
InChIInChI=1S/C15H23N3O2.HI/c1-15(11-19-12-15)10-18-14(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7H,8-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyGTFTURSXACKLPJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP1.88
Rot. Bonds6

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

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111826914) has the molecular formula C15H24IN3O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111826914
Molecular FormulaC15H24IN3O2
Molecular Weight405.28 g/mol
Exact Mass405.09
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1)NCC1(C)COC1.I
InChIInChI=1S/C15H23N3O2.HI/c1-15(11-19-12-15)10-18-14(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7H,8-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyGTFTURSXACKLPJ-UHFFFAOYSA-N
XLogP1.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 51.88
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-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832472
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111829963
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 109462046
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111826914) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccccc1)NCC1(C)COC1.I.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is GTFTURSXACKLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.HI/c1-15(11-19-12-15)10-18-14(16-2)17-8-9-20-13-6-4-3-5-7-13;/h3-7H,8-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 405.28 g/mol, XLogP of 1.88, 6 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-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111826914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).