1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

C20H27N3O2 — CID 111249337

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC(C)C)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O2/c1-15(2)25-18-10-8-16(9-11-18)13-22-20(21-3)23-14-17-6-5-7-19(12-17)24-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyQLIIWZOLNLOBGL-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.35
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111249337) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111249337
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC(C)C)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O2/c1-15(2)25-18-10-8-16(9-11-18)13-22-20(21-3)23-14-17-6-5-7-19(12-17)24-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23)
InChIKeyQLIIWZOLNLOBGL-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.35
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'}

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Related Compounds

1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202755
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111683400
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250801
2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111360583
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111249559
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (CID 111249337) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is C/N=C(/NCc1ccc(OC(C)C)cc1)NCc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is QLIIWZOLNLOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(2)25-18-10-8-16(9-11-18)13-22-20(21-3)23-14-17-6-5-7-19(12-17)24-4/h5-12,15H,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111249337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).