1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C22H27FN4O — CID 111285443

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H27FN4O/c1-24-22(26(2)15-19-8-4-9-20(23)13-19)25-14-17-6-3-7-18(12-17)16-27-11-5-10-21(27)28/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3,(H,24,25)
InChIKeyHVVTVEPVIVJTRR-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.16
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111285443) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111285443
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H27FN4O/c1-24-22(26(2)15-19-8-4-9-20(23)13-19)25-14-17-6-3-7-18(12-17)16-27-11-5-10-21(27)28/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3,(H,24,25)
InChIKeyHVVTVEPVIVJTRR-UHFFFAOYSA-N
XLogP3.16
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
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-dimethyl-1-[(4-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111289203
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414525
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111294598
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109455458
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892840
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901887
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
CID 119131430
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
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126304

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111285443) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HVVTVEPVIVJTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-24-22(26(2)15-19-8-4-9-20(23)13-19)25-14-17-6-3-7-18(12-17)16-27-11-5-10-21(27)28/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 382.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).