1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C18H22FN3O — CID 111181693

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C18H22FN3O/c1-20-18(21-11-10-14-4-3-5-16(19)12-14)22-13-15-6-8-17(23-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyWGIXNIIMQFRZFI-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111181693) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111181693
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C18H22FN3O/c1-20-18(21-11-10-14-4-3-5-16(19)12-14)22-13-15-6-8-17(23-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyWGIXNIIMQFRZFI-UHFFFAOYSA-N
XLogP2.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111835671
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111181693) is 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is WGIXNIIMQFRZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-20-18(21-11-10-14-4-3-5-16(19)12-14)22-13-15-6-8-17(23-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 315.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111181693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).