2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H30IN3O — CID 111899624

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cccc(COC(C)C)c1.I
InChIInChI=1S/C21H29N3O.HI/c1-16(2)25-15-20-10-6-9-19(12-20)14-24-21(22-4)23-13-18-8-5-7-17(3)11-18;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPCJLKXUXQMFFAT-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.40
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111899624) has the molecular formula C21H30IN3O and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111899624
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cccc(COC(C)C)c1.I
InChIInChI=1S/C21H29N3O.HI/c1-16(2)25-15-20-10-6-9-19(12-20)14-24-21(22-4)23-13-18-8-5-7-17(3)11-18;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPCJLKXUXQMFFAT-UHFFFAOYSA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.40
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

2-methyl-1-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109408791
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[[3-(propan-2-yloxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617179
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399810
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111352769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111899624) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C)c1)NCc1cccc(COC(C)C)c1.I.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PCJLKXUXQMFFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-16(2)25-15-20-10-6-9-19(12-20)14-24-21(22-4)23-13-18-8-5-7-17(3)11-18;/h5-12,16H,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).