1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C20H24BrFN4 — CID 111265243

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H24BrFN4/c1-23-20(25-13-16-5-2-3-8-19(16)22)24-12-15-9-10-26(14-15)18-7-4-6-17(21)11-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,23,24,25)
InChIKeyWFSTTZSBQZSYKY-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.78
Rot. Bonds5

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111265243) has the molecular formula C20H24BrFN4 and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111265243
Molecular FormulaC20H24BrFN4
Molecular Weight419.34 g/mol
Exact Mass418.12
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1F)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H24BrFN4/c1-23-20(25-13-16-5-2-3-8-19(16)22)24-12-15-9-10-26(14-15)18-7-4-6-17(21)11-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,23,24,25)
InChIKeyWFSTTZSBQZSYKY-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.78
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-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111360665
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848514
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652372
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111265243) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1F)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is WFSTTZSBQZSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4/c1-23-20(25-13-16-5-2-3-8-19(16)22)24-12-15-9-10-26(14-15)18-7-4-6-17(21)11-18/h2-8,11,15H,9-10,12-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 419.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).