1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H28IN3O3 — CID 111502914

IUPAC1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1OC)NCC1CCCO1.I
InChIInChI=1S/C17H27N3O3.HI/c1-13(23-16-9-5-4-8-15(16)21-3)11-19-17(18-2)20-12-14-7-6-10-22-14;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJAKRTYDZPLTLBV-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.42
Rot. Bonds7

About 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111502914) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111502914
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1OC)NCC1CCCO1.I
InChIInChI=1S/C17H27N3O3.HI/c1-13(23-16-9-5-4-8-15(16)21-3)11-19-17(18-2)20-12-14-7-6-10-22-14;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyJAKRTYDZPLTLBV-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682387
1-cyclohexyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111493148
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792265
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111502914) is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(C)Oc1ccccc1OC)NCC1CCCO1.I.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JAKRTYDZPLTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-13(23-16-9-5-4-8-15(16)21-3)11-19-17(18-2)20-12-14-7-6-10-22-14;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111502914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).