1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C22H31N3O3 — CID 111690846

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC(C)(C)C)NCc1cccc(OC)c1OC
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-18-12-8-7-10-16(18)14-24-21(23-4)25-15-17-11-9-13-19(26-5)20(17)27-6/h7-13H,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyGQQVTKAUNVCQDL-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111690846) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111690846
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC(C)(C)C)NCc1cccc(OC)c1OC
InChIInChI=1S/C22H31N3O3/c1-22(2,3)28-18-12-8-7-10-16(18)14-24-21(23-4)25-15-17-11-9-13-19(26-5)20(17)27-6/h7-13H,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyGQQVTKAUNVCQDL-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.75
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'}

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Related Compounds

2-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111848294
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710294
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111690846) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1OC(C)(C)C)NCc1cccc(OC)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is GQQVTKAUNVCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)28-18-12-8-7-10-16(18)14-24-21(23-4)25-15-17-11-9-13-19(26-5)20(17)27-6/h7-13H,14-15H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111690846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).