2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine

C20H22F2N4O — CID 111989161

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H22F2N4O/c1-3-24-20(26-13-16-9-15(11-23)7-8-19(16)22)25-12-14(2)27-18-6-4-5-17(21)10-18/h4-10,14H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyRQLGRUHEBWRNPS-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine (PubChem CID 111989161) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine
PubChem CID111989161
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C20H22F2N4O/c1-3-24-20(26-13-16-9-15(11-23)7-8-19(16)22)25-12-14(2)27-18-6-4-5-17(21)10-18/h4-10,14H,3,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyRQLGRUHEBWRNPS-UHFFFAOYSA-N
XLogP3.36
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111989142
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine (CID 111989161) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine?
The InChIKey is RQLGRUHEBWRNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-3-24-20(26-13-16-9-15(11-23)7-8-19(16)22)25-12-14(2)27-18-6-4-5-17(21)10-18/h4-10,14H,3,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine has a molecular weight of 372.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111989161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).