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

C12H18FN5 — CID 118466379

IUPAC2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C(N)=N/CCc1ccc(F)cc1
InChIInChI=1S/C12H18FN5/c1-18(2)12(15)17-11(14)16-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H4,14,15,16,17)
InChIKeyGRIQVXOIEGBDOS-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.56
Rot. Bonds3

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

2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (PubChem CID 118466379) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
PubChem CID118466379
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C(N)=N/CCc1ccc(F)cc1
InChIInChI=1S/C12H18FN5/c1-18(2)12(15)17-11(14)16-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H4,14,15,16,17)
InChIKeyGRIQVXOIEGBDOS-UHFFFAOYSA-N
XLogP0.56
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.56
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

2-[N'-[2-(3,4-dihydroxyphenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
CID 123616116
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
2-[N'-[2-(2-fluoro-7H-cyclopenta[b]pyridin-5-yl)ethyl]carbamimidoyl]-1,1-dimethylguanidine
CID 159763293
N'-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]azepane-1-carboximidamide;hydrochloride
CID 162311545
2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022
2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride
CID 159346485
2-[4-(4-fluorophenyl)butyl]guanidine
CID 95440579
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-cyano-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 142011632
1-ethyl-2-[N'-[1-(4-fluorophenyl)ethyl]carbamimidoyl]-1-methylguanidine
CID 21492988
N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111089178
N'-[2-(4-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919526

Frequently Asked Questions

What is the IUPAC name of 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine (CID 118466379) is 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is CN(C)/C(N)=N/C(N)=N/CCc1ccc(F)cc1.
What is the InChIKey of 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
The InChIKey is GRIQVXOIEGBDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-18(2)12(15)17-11(14)16-8-7-9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine?
2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine has a molecular weight of 251.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-1,1-dimethylguanidine is sourced from PubChem (CID 118466379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).