3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine

C13H20FN5 — CID 23348790

IUPAC3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1CC
InChIInChI=1S/C13H20FN5/c1-3-7-19(13(17)18-12(15)16)11-6-5-10(14)8-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H5,15,16,17,18)
InChIKeyYWYQGVLNHVESIY-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.81
Rot. Bonds4

About 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine

3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine (PubChem CID 23348790) has the molecular formula C13H20FN5 and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine
PubChem CID23348790
Molecular FormulaC13H20FN5
Molecular Weight265.34 g/mol
Exact Mass265.17
IUPAC Name3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1CC
InChIInChI=1S/C13H20FN5/c1-3-7-19(13(17)18-12(15)16)11-6-5-10(14)8-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H5,15,16,17,18)
InChIKeyYWYQGVLNHVESIY-UHFFFAOYSA-N
XLogP1.81
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine (CID 23348790) is 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine is [H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1CC.
What is the InChIKey of 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine?
The InChIKey is YWYQGVLNHVESIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN5/c1-3-7-19(13(17)18-12(15)16)11-6-5-10(14)8-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H5,15,16,17,18).
What are the key properties of 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine?
3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine has a molecular weight of 265.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine is sourced from PubChem (CID 23348790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).