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

C14H23N3O — CID 111177914

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)9-16-14(15-3)17-10-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyVVLVWBOGQMGESO-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.02
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111177914) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111177914
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(C)C
InChIInChI=1S/C14H23N3O/c1-11(2)9-16-14(15-3)17-10-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyVVLVWBOGQMGESO-UHFFFAOYSA-N
XLogP2.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.02
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'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203856
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111177914) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCc1ccc(OC)cc1)NCC(C)C.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is VVLVWBOGQMGESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(2)9-16-14(15-3)17-10-12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).