1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

C20H30F2N4 — CID 109469998

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(c3ccc(F)c(F)c3)C2)CCC1
InChIInChI=1S/C20H30F2N4/c1-3-20(8-4-9-20)14-25-19(23-2)24-12-15-7-10-26(13-15)16-5-6-17(21)18(22)11-16/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyAMWHNUAFMMVKKG-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.54
Rot. Bonds6

About 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (PubChem CID 109469998) has the molecular formula C20H30F2N4 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
PubChem CID109469998
Molecular FormulaC20H30F2N4
Molecular Weight364.48 g/mol
Exact Mass364.24
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N\C)NCC2CCN(c3ccc(F)c(F)c3)C2)CCC1
InChIInChI=1S/C20H30F2N4/c1-3-20(8-4-9-20)14-25-19(23-2)24-12-15-7-10-26(13-15)16-5-6-17(21)18(22)11-16/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyAMWHNUAFMMVKKG-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.54
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-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003268
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894712
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477928
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109470633
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111693487
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470362
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353771
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470361

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (CID 109469998) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is CCC1(CN/C(=N\C)NCC2CCN(c3ccc(F)c(F)c3)C2)CCC1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The InChIKey is AMWHNUAFMMVKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4/c1-3-20(8-4-9-20)14-25-19(23-2)24-12-15-7-10-26(13-15)16-5-6-17(21)18(22)11-16/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine has a molecular weight of 364.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).