1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C22H24F2N4O — CID 111798307

IUPAC1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O/c1-25-22(27-19-12-16(19)21-17(23)4-2-5-18(21)24)26-13-14-7-9-15(10-8-14)28-11-3-6-20(28)29/h2,4-5,7-10,16,19H,3,6,11-13H2,1H3,(H2,25,26,27)
InChIKeyVGDYXMDINRTTFI-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111798307) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111798307
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1c(F)cccc1F
InChIInChI=1S/C22H24F2N4O/c1-25-22(27-19-12-16(19)21-17(23)4-2-5-18(21)24)26-13-14-7-9-15(10-8-14)28-11-3-6-20(28)29/h2,4-5,7-10,16,19H,3,6,11-13H2,1H3,(H2,25,26,27)
InChIKeyVGDYXMDINRTTFI-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.31
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-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413054
2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111776887
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111566666
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111714187
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413138
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413345
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
2-methyl-1-(naphthalen-1-ylmethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413883
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111140259
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111798307) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is VGDYXMDINRTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-25-22(27-19-12-16(19)21-17(23)4-2-5-18(21)24)26-13-14-7-9-15(10-8-14)28-11-3-6-20(28)29/h2,4-5,7-10,16,19H,3,6,11-13H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 398.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111798307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).