3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine

C13H19F2N3O2 — CID 86781177

IUPAC3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCc1cc(OC)ccc1OC(F)F)N(C)C
InChIInChI=1S/C13H19F2N3O2/c1-16-13(18(2)3)17-8-9-7-10(19-4)5-6-11(9)20-12(14)15/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyQLKCLSJDLGCNSK-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.93
Rot. Bonds5

About 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine

3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine (PubChem CID 86781177) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine
PubChem CID86781177
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCc1cc(OC)ccc1OC(F)F)N(C)C
InChIInChI=1S/C13H19F2N3O2/c1-16-13(18(2)3)17-8-9-7-10(19-4)5-6-11(9)20-12(14)15/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyQLKCLSJDLGCNSK-UHFFFAOYSA-N
XLogP1.93
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045951
3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423929
(2S)-2-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-methylpentanamide
CID 119816354
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63062845
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 111121970
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119816348
4-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-methoxybutanamide;hydrochloride
CID 120594092
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
(2S)-2-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119816353
2-(aminomethyl)-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119816333
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111288418
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine (CID 86781177) is 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine is C/N=C(/NCc1cc(OC)ccc1OC(F)F)N(C)C.
What is the InChIKey of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine?
The InChIKey is QLKCLSJDLGCNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-16-13(18(2)3)17-8-9-7-10(19-4)5-6-11(9)20-12(14)15/h5-7,12H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine?
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine has a molecular weight of 287.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine is sourced from PubChem (CID 86781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).