1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C21H24F2N4O — CID 111901887

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H24F2N4O/c1-24-21(26-13-17-11-18(22)7-8-19(17)23)25-12-15-4-2-5-16(10-15)14-27-9-3-6-20(27)28/h2,4-5,7-8,10-11H,3,6,9,12-14H2,1H3,(H2,24,25,26)
InChIKeyZNUUMRFWZUSPJH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.95
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111901887) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111901887
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H24F2N4O/c1-24-21(26-13-17-11-18(22)7-8-19(17)23)25-12-15-4-2-5-16(10-15)14-27-9-3-6-20(27)28/h2,4-5,7-8,10-11H,3,6,9,12-14H2,1H3,(H2,24,25,26)
InChIKeyZNUUMRFWZUSPJH-UHFFFAOYSA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.95
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-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902648
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111216279
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111846831
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111229382
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111690973
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126304
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111973111
1-cyclopentyl-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110989900
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111340576
N-tert-butyl-2-[[N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111385348
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902562

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111901887) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ZNUUMRFWZUSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-24-21(26-13-17-11-18(22)7-8-19(17)23)25-12-15-4-2-5-16(10-15)14-27-9-3-6-20(27)28/h2,4-5,7-8,10-11H,3,6,9,12-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 386.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111901887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).