1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C22H29FN6O — CID 111845287

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H29FN6O/c1-17-6-7-18(15-19(17)23)16-27-22(24-2)26-10-8-21(30)29-13-11-28(12-14-29)20-5-3-4-9-25-20/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,24,26,27)
InChIKeyVZQDOYYJWXTFIM-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.93
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111845287) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111845287
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H29FN6O/c1-17-6-7-18(15-19(17)23)16-27-22(24-2)26-10-8-21(30)29-13-11-28(12-14-29)20-5-3-4-9-25-20/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,24,26,27)
InChIKeyVZQDOYYJWXTFIM-UHFFFAOYSA-N
XLogP1.93
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233384
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421143
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111845288
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111182746
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111624911
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325503
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111845375
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686247
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676657

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111845287) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is VZQDOYYJWXTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-17-6-7-18(15-19(17)23)16-27-22(24-2)26-10-8-21(30)29-13-11-28(12-14-29)20-5-3-4-9-25-20/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 412.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111845287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).