1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

C19H26IN3O — CID 110948013

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H25N3O.HI/c1-15(18-10-5-4-6-11-18)22-19(20-2)21-13-16-8-7-9-17(12-16)14-23-3;/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYFHSNYYCDQKBHF-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.88
Rot. Bonds6

About 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948013) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948013
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(COC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H25N3O.HI/c1-15(18-10-5-4-6-11-18)22-19(20-2)21-13-16-8-7-9-17(12-16)14-23-3;/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYFHSNYYCDQKBHF-UHFFFAOYSA-N
XLogP3.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000593
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110949282
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949529
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948013) is 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(COC)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is YFHSNYYCDQKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-15(18-10-5-4-6-11-18)22-19(20-2)21-13-16-8-7-9-17(12-16)14-23-3;/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).