1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine

C12H18F2N4O — CID 116512516

IUPAC1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N4O/c1-2-19-5-3-4-16-12(18-15)17-11-7-9(13)6-10(14)8-11/h6-8H,2-5,15H2,1H3,(H2,16,17,18)
InChIKeyWVIVIRBDZOYKQS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.62
Rot. Bonds6

About 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine

1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine (PubChem CID 116512516) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
PubChem CID116512516
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)Nc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N4O/c1-2-19-5-3-4-16-12(18-15)17-11-7-9(13)6-10(14)8-11/h6-8H,2-5,15H2,1H3,(H2,16,17,18)
InChIKeyWVIVIRBDZOYKQS-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-amino-3-(3-chloro-4-fluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116511292
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-2-(3-ethoxypropyl)-3-(2,4,6-trichlorophenyl)guanidine
CID 104882713
1-amino-2-(3-ethoxypropyl)-3-pyridin-3-ylguanidine
CID 116511413
1-amino-2-(3-ethoxypropyl)-3-(6-methyl-3-pyridinyl)guanidine
CID 116516053
1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
CID 116511165
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978
1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 104887695
1-amino-3-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 116512523

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine (CID 116512516) is 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\NN)Nc1cc(F)cc(F)c1.
What is the InChIKey of 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine?
The InChIKey is WVIVIRBDZOYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-2-19-5-3-4-16-12(18-15)17-11-7-9(13)6-10(14)8-11/h6-8H,2-5,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine?
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine has a molecular weight of 272.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 116512516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).