2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111685135

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H29N3O2.HI/c1-14-6-4-7-17(12-14)23-15(2)13-21-18(19-3)20-10-9-16-8-5-11-22-16;/h4,6-7,12,15-16H,5,8-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyIXDKXWHLWOXPJK-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.11
Rot. Bonds7

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111685135) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111685135
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCO1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C18H29N3O2.HI/c1-14-6-4-7-17(12-14)23-15(2)13-21-18(19-3)20-10-9-16-8-5-11-22-16;/h4,6-7,12,15-16H,5,8-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyIXDKXWHLWOXPJK-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111502433
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393614
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111890384
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111686118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111685135) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCCO1)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is IXDKXWHLWOXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-14-6-4-7-17(12-14)23-15(2)13-21-18(19-3)20-10-9-16-8-5-11-22-16;/h4,6-7,12,15-16H,5,8-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111685135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).