1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine

C12H19FN4O — CID 116512075

IUPAC1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NCCc1ccccc1F
InChIInChI=1S/C12H19FN4O/c1-18-9-8-16-12(17-14)15-7-6-10-4-2-3-5-11(10)13/h2-5H,6-9,14H2,1H3,(H2,15,16,17)
InChIKeyOLBBQZVFAAXOKR-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.42
Rot. Bonds6

About 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine

1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine (PubChem CID 116512075) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
PubChem CID116512075
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\NN)NCCc1ccccc1F
InChIInChI=1S/C12H19FN4O/c1-18-9-8-16-12(17-14)15-7-6-10-4-2-3-5-11(10)13/h2-5H,6-9,14H2,1H3,(H2,15,16,17)
InChIKeyOLBBQZVFAAXOKR-UHFFFAOYSA-N
XLogP0.42
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.42
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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-amino-3-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropyl)guanidine
CID 106262762
1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116511082
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
1-amino-2-butyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 106262764
1-amino-2-[2-(2-fluorophenyl)ethyl]-3-propan-2-ylguanidine
CID 116512072
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111362408

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine (CID 116512075) is 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\NN)NCCc1ccccc1F.
What is the InChIKey of 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is OLBBQZVFAAXOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-18-9-8-16-12(17-14)15-7-6-10-4-2-3-5-11(10)13/h2-5H,6-9,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine?
1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 254.31 g/mol, XLogP of 0.42, 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-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 116512075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).