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

C11H16FN5 — CID 21161408

IUPAC3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(CC)cc1F
InChIInChI=1S/C11H16FN5/c1-3-7-4-5-9(8(12)6-7)17(2)11(15)16-10(13)14/h4-6H,3H2,1-2H3,(H5,13,14,15,16)
InChIKeyMFPARWNRVBPHJK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.03
Rot. Bonds2

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

3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine (PubChem CID 21161408) has the molecular formula C11H16FN5 and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine
PubChem CID21161408
Molecular FormulaC11H16FN5
Molecular Weight237.28 g/mol
Exact Mass237.14
IUPAC Name3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(CC)cc1F
InChIInChI=1S/C11H16FN5/c1-3-7-4-5-9(8(12)6-7)17(2)11(15)16-10(13)14/h4-6H,3H2,1-2H3,(H5,13,14,15,16)
InChIKeyMFPARWNRVBPHJK-UHFFFAOYSA-N
XLogP1.03
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.03
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'}

Analyze 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine (CID 21161408) is 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1ccc(CC)cc1F.
What is the InChIKey of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine?
The InChIKey is MFPARWNRVBPHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN5/c1-3-7-4-5-9(8(12)6-7)17(2)11(15)16-10(13)14/h4-6H,3H2,1-2H3,(H5,13,14,15,16).
What are the key properties of 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine?
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine has a molecular weight of 237.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 21161408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).