1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C15H26IN3O2 — CID 111234878

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)COC.I
InChIInChI=1S/C15H25N3O2.HI/c1-12(10-19-3)18-15(16-2)17-9-13-6-5-7-14(8-13)11-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyFDQCZCDGGIVASE-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.15
Rot. Bonds7

About 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111234878) has the molecular formula C15H26IN3O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111234878
Molecular FormulaC15H26IN3O2
Molecular Weight407.30 g/mol
Exact Mass407.11
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)COC.I
InChIInChI=1S/C15H25N3O2.HI/c1-12(10-19-3)18-15(16-2)17-9-13-6-5-7-14(8-13)11-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyFDQCZCDGGIVASE-UHFFFAOYSA-N
XLogP2.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.15
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

1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000593
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 111237241
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111237950
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111235468
2-methyl-1-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111234878) is 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(COC)c1)NC(C)COC.I.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is FDQCZCDGGIVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.HI/c1-12(10-19-3)18-15(16-2)17-9-13-6-5-7-14(8-13)11-20-4;/h5-8,12H,9-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111234878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).