1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C16H24BrFN4 — CID 111260451

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H24BrFN4/c1-3-22-8-4-5-13(22)11-21-16(19-2)20-10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyIQILLYDJOIXJOK-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.74
Rot. Bonds5

About 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111260451) has the molecular formula C16H24BrFN4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111260451
Molecular FormulaC16H24BrFN4
Molecular Weight371.30 g/mol
Exact Mass370.12
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C16H24BrFN4/c1-3-22-8-4-5-13(22)11-21-16(19-2)20-10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyIQILLYDJOIXJOK-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111847207
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111261058

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111260451) is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is IQILLYDJOIXJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4/c1-3-22-8-4-5-13(22)11-21-16(19-2)20-10-12-6-7-14(17)15(18)9-12/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 371.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111260451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).