1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C21H24F2N6 — CID 111920965

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc2ccccc2n1C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H24F2N6/c1-24-21(25-12-20-27-17-5-3-4-6-19(17)28(20)2)26-15-9-10-29(13-15)18-8-7-14(22)11-16(18)23/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyAMLWTXAZDLZACH-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.80
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111920965) has the molecular formula C21H24F2N6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111920965
Molecular FormulaC21H24F2N6
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc2ccccc2n1C)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H24F2N6/c1-24-21(25-12-20-27-17-5-3-4-6-19(17)28(20)2)26-15-9-10-29(13-15)18-8-7-14(22)11-16(18)23/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyAMLWTXAZDLZACH-UHFFFAOYSA-N
XLogP2.80
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.80
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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111921194
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111920559
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
CID 109451131
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920607
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
N-tert-butyl-3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111920582

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111920965) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is C/N=C(\NCc1nc2ccccc2n1C)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is AMLWTXAZDLZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6/c1-24-21(25-12-20-27-17-5-3-4-6-19(17)28(20)2)26-15-9-10-29(13-15)18-8-7-14(22)11-16(18)23/h3-8,11,15H,9-10,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 398.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111920965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).