1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

C18H22FN3 — CID 110954610

IUPAC1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1
InChIInChI=1S/C18H22FN3/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-10-9-14(2)17(19)11-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyOSDZPNOEGUNZAX-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.39
Rot. Bonds5

About 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (PubChem CID 110954610) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
PubChem CID110954610
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1
InChIInChI=1S/C18H22FN3/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-10-9-14(2)17(19)11-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyOSDZPNOEGUNZAX-UHFFFAOYSA-N
XLogP3.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.39
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-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111846594
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (CID 110954610) is 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The InChIKey is OSDZPNOEGUNZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-10-9-14(2)17(19)11-16/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine has a molecular weight of 299.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 110954610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).