1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

C21H29FN4O — CID 111625602

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C21H29FN4O/c1-21(2,17-9-8-10-18(22)15-17)16-25-20(23-3)24-12-5-7-14-26-13-6-4-11-19(26)27/h4,6,8-11,13,15H,5,7,12,14,16H2,1-3H3,(H2,23,24,25)
InChIKeyPAKHWWMIMXAXAF-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.91
Rot. Bonds8

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111625602) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111625602
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccccc1=O)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C21H29FN4O/c1-21(2,17-9-8-10-18(22)15-17)16-25-20(23-3)24-12-5-7-14-26-13-6-4-11-19(26)27/h4,6,8-11,13,15H,5,7,12,14,16H2,1-3H3,(H2,23,24,25)
InChIKeyPAKHWWMIMXAXAF-UHFFFAOYSA-N
XLogP2.91
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624633
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111624744
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111625644
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111678590
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine (CID 111625602) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is C/N=C(\NCCCCn1ccccc1=O)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is PAKHWWMIMXAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-21(2,17-9-8-10-18(22)15-17)16-25-20(23-3)24-12-5-7-14-26-13-6-4-11-19(26)27/h4,6,8-11,13,15H,5,7,12,14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 372.49 g/mol, XLogP of 2.91, 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)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111625602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).