1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine

C13H20FN5 — CID 21492988

IUPAC1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
SMILESCCN(C)/C(N)=N/C(N)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C13H20FN5/c1-4-19(3)13(16)18-12(15)17-9(2)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyJUPJEYPLFNVROD-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.47
Rot. Bonds3

About 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine

1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine (PubChem CID 21492988) has the molecular formula C13H20FN5 and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
PubChem CID21492988
Molecular FormulaC13H20FN5
Molecular Weight265.34 g/mol
Exact Mass265.17
IUPAC Name1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
SMILESCCN(C)/C(N)=N/C(N)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C13H20FN5/c1-4-19(3)13(16)18-12(15)17-9(2)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyJUPJEYPLFNVROD-UHFFFAOYSA-N
XLogP1.47
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
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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Related Compounds

1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(4-phenylbutyl)-
CID 417287
1-(Diaminomethylidene)-2-[(3-fluorophenyl)methyl]guanidine
CID 83032501
1-[2-(3-Fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 135386427
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-methyl-4,5-dihydroimidazol-2-amine
CID 135386625
4-Fluorobenzylguanidine
CID 2544654
CID 450549
CID 450549
6,6-Dimethyl-1-(2-phenylethyl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 24196215
6,6-Dimethyl-1-(4-phenylbutyl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 5351906
(5S)-5-methyl-1-(2-phenylethyl)-4,5-dihydroimidazol-2-amine
CID 135386347
Guanidine, (o-fluorobenzyl)-
CID 12805
1,1-Benzylmethylbiguanide hydrochloride
CID 135624038

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine?
The IUPAC name of 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine (CID 21492988) is 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine.
What is the SMILES notation for 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine?
The canonical SMILES for 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine is CCN(C)/C(N)=N/C(N)=N/C(C)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine?
The InChIKey is JUPJEYPLFNVROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN5/c1-4-19(3)13(16)18-12(15)17-9(2)10-5-7-11(14)8-6-10/h5-9H,4H2,1-3H3,(H4,15,16,17,18).
What are the key properties of 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine?
1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine has a molecular weight of 265.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine is sourced from PubChem (CID 21492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).