1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine

C13H19F2N3O2 — CID 75514185

IUPAC1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCc1cc(OC)ccc1OC(F)F
InChIInChI=1S/C13H19F2N3O2/c1-4-17-13(16-2)18-8-9-7-10(19-3)5-6-11(9)20-12(14)15/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18)
InChIKeyJASGFNSOKLAWOF-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.98
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine

1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine (PubChem CID 75514185) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine
PubChem CID75514185
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine
SMILESCCN/C(=N\C)NCc1cc(OC)ccc1OC(F)F
InChIInChI=1S/C13H19F2N3O2/c1-4-17-13(16-2)18-8-9-7-10(19-3)5-6-11(9)20-12(14)15/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18)
InChIKeyJASGFNSOKLAWOF-UHFFFAOYSA-N
XLogP1.98
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.98
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

2-(Methoxy)-5-(trifluoromethoxy)benzylamine
CID 23192118
1-Cyclohexyl-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 20172461
N-[2-(2-{[(4-{[Amino(imino)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]guanidine
CID 448945
1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 4450650
1-(5-Aminopentyl)-3-(3-methoxybenzyl)guanidine
CID 44222295
Tert-butyl((2,5-dimethoxyphenyl)methyl)amine
CID 16788785
N-(2,5-dimethoxybenzyl)-2-(3-fluorophenyl)ethanamine
CID 2163253
2-[(2,5-Dimethoxyphenyl)methyl]guanidine
CID 44158322
4-[Amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium
CID 21145409
Rbt203 inhibitor
CID 49867454
1-[3-[2-[(4-Guanidinobutylamino)methyl]-4-methoxy-phenoxy]propyl]guanidine
CID 516505
N-(4-{[2-(3-Aminopropoxy)-5-methoxybenzyl]amino}butyl)guanidine
CID 516506

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine (CID 75514185) is 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine is CCN/C(=N\C)NCc1cc(OC)ccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine?
The InChIKey is JASGFNSOKLAWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-4-17-13(16-2)18-8-9-7-10(19-3)5-6-11(9)20-12(14)15/h5-7,12H,4,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine?
1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine has a molecular weight of 287.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-ethyl-2-methylguanidine is sourced from PubChem (CID 75514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).