1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine

C21H21FN4O — CID 110952626

IUPAC1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C21H21FN4O/c1-23-21(25-13-16-6-3-2-4-7-16)26-14-17-9-10-20(19(22)12-17)27-18-8-5-11-24-15-18/h2-12,15H,13-14H2,1H3,(H2,23,25,26)
InChIKeyNTFOVUPWUQALHC-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.88
Rot. Bonds6

About 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine

1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine (PubChem CID 110952626) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
PubChem CID110952626
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(Oc2cccnc2)c(F)c1
InChIInChI=1S/C21H21FN4O/c1-23-21(25-13-16-6-3-2-4-7-16)26-14-17-9-10-20(19(22)12-17)27-18-8-5-11-24-15-18/h2-12,15H,13-14H2,1H3,(H2,23,25,26)
InChIKeyNTFOVUPWUQALHC-UHFFFAOYSA-N
XLogP3.88
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.88
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

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135152
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(2,5-difluorophenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111903459
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-pentylguanidine
CID 111129359
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881998
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552495
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111880107
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013794
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237695

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine (CID 110952626) is 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccc(Oc2cccnc2)c(F)c1.
What is the InChIKey of 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine?
The InChIKey is NTFOVUPWUQALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-23-21(25-13-16-6-3-2-4-7-16)26-14-17-9-10-20(19(22)12-17)27-18-8-5-11-24-15-18/h2-12,15H,13-14H2,1H3,(H2,23,25,26).
What are the key properties of 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine?
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine has a molecular weight of 364.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110952626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).