1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C17H24F2N4O — CID 111921319

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NC1CCN(c2ccccc2OC(F)F)C1)NC1CC1C
InChIInChI=1S/C17H24F2N4O/c1-11-9-13(11)22-17(20-2)21-12-7-8-23(10-12)14-5-3-4-6-15(14)24-16(18)19/h3-6,11-13,16H,7-10H2,1-2H3,(H2,20,21,22)
InChIKeyJXHAIIUBWHHXHH-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.44
Rot. Bonds5

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111921319) has the molecular formula C17H24F2N4O and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111921319
Molecular FormulaC17H24F2N4O
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NC1CCN(c2ccccc2OC(F)F)C1)NC1CC1C
InChIInChI=1S/C17H24F2N4O/c1-11-9-13(11)22-17(20-2)21-12-7-8-23(10-12)14-5-3-4-6-15(14)24-16(18)19/h3-6,11-13,16H,7-10H2,1-2H3,(H2,20,21,22)
InChIKeyJXHAIIUBWHHXHH-UHFFFAOYSA-N
XLogP2.44
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
2-methyl-1-(2-methylcyclopropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910586
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111921837
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111921722
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111921463
methyl 6-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111921914
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111921319) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(/NC1CCN(c2ccccc2OC(F)F)C1)NC1CC1C.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is JXHAIIUBWHHXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O/c1-11-9-13(11)22-17(20-2)21-12-7-8-23(10-12)14-5-3-4-6-15(14)24-16(18)19/h3-6,11-13,16H,7-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 338.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111921319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).