1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C23H25FN4O — CID 111395599

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H25FN4O/c1-25-23(27-14-12-18-5-4-6-20(24)15-18)28-16-19-8-10-22(11-9-19)29-17-21-7-2-3-13-26-21/h2-11,13,15H,12,14,16-17H2,1H3,(H2,25,27,28)
InChIKeyPRGDGSYIIIAVIF-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.71
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111395599) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111395599
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H25FN4O/c1-25-23(27-14-12-18-5-4-6-20(24)15-18)28-16-19-8-10-22(11-9-19)29-17-21-7-2-3-13-26-21/h2-11,13,15H,12,14,16-17H2,1H3,(H2,25,27,28)
InChIKeyPRGDGSYIIIAVIF-UHFFFAOYSA-N
XLogP3.71
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.71
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-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111888955
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-(3-methoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110973099
2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111943565
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111395599) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is PRGDGSYIIIAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-25-23(27-14-12-18-5-4-6-20(24)15-18)28-16-19-8-10-22(11-9-19)29-17-21-7-2-3-13-26-21/h2-11,13,15H,12,14,16-17H2,1H3,(H2,25,27,28).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 392.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111395599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).