1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine

C12H18F2N4O — CID 116511082

IUPAC1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N4O/c1-19-5-4-17-12(18-15)16-3-2-9-6-10(13)8-11(14)7-9/h6-8H,2-5,15H2,1H3,(H2,16,17,18)
InChIKeyMHXLFPJRBKJANC-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.56
Rot. Bonds6

About 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine

1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine (PubChem CID 116511082) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
PubChem CID116511082
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N4O/c1-19-5-4-17-12(18-15)16-3-2-9-6-10(13)8-11(14)7-9/h6-8H,2-5,15H2,1H3,(H2,16,17,18)
InChIKeyMHXLFPJRBKJANC-UHFFFAOYSA-N
XLogP0.56
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974740
1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116512075
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
3-[[N-amino-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide
CID 104883842
1-amino-2-(2-methoxyethyl)-3-[2-(methylsulfamoyl)ethyl]guanidine
CID 106341206
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926509
1-amino-3-[1-(4-fluorophenyl)propan-2-yl]-2-(2-methoxyethyl)guanidine
CID 116515016
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-amino-3-(5-chloro-2-fluorophenyl)-2-(2-methoxyethyl)guanidine
CID 116513201
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine (CID 116511082) is 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\NN)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is MHXLFPJRBKJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-19-5-4-17-12(18-15)16-3-2-9-6-10(13)8-11(14)7-9/h6-8H,2-5,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 272.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116511082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).