1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C17H19ClFN3 — CID 111175986

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClFN3/c1-20-17(22-12-14-5-2-6-15(18)10-14)21-9-8-13-4-3-7-16(19)11-13/h2-7,10-11H,8-9,12H2,1H3,(H2,20,21,22)
InChIKeyPLXMGFCUJSMOAU-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.39
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111175986) has the molecular formula C17H19ClFN3 and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111175986
Molecular FormulaC17H19ClFN3
Molecular Weight319.81 g/mol
Exact Mass319.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClFN3/c1-20-17(22-12-14-5-2-6-15(18)10-14)21-9-8-13-4-3-7-16(19)11-13/h2-7,10-11H,8-9,12H2,1H3,(H2,20,21,22)
InChIKeyPLXMGFCUJSMOAU-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 ≤ 500319.81
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-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111831995
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111396322

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111175986) is 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is PLXMGFCUJSMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3/c1-20-17(22-12-14-5-2-6-15(18)10-14)21-9-8-13-4-3-7-16(19)11-13/h2-7,10-11H,8-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 319.81 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-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111175986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).