2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine

C17H26ClFN4 — CID 111054485

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC(c1c(F)cccc1Cl)N1CCCC1)N(C)C
InChIInChI=1S/C17H26ClFN4/c1-21(2)17(22(3)4)20-12-15(23-10-5-6-11-23)16-13(18)8-7-9-14(16)19/h7-9,15H,5-6,10-12H2,1-4H3
InChIKeyJHQBDETVNRFBRX-UHFFFAOYSA-N
MW340.87 g/mol
LogP3.10
Rot. Bonds4

About 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine

2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111054485) has the molecular formula C17H26ClFN4 and a molecular weight of 340.87 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
PubChem CID111054485
Molecular FormulaC17H26ClFN4
Molecular Weight340.87 g/mol
Exact Mass340.18
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC(c1c(F)cccc1Cl)N1CCCC1)N(C)C
InChIInChI=1S/C17H26ClFN4/c1-21(2)17(22(3)4)20-12-15(23-10-5-6-11-23)16-13(18)8-7-9-14(16)19/h7-9,15H,5-6,10-12H2,1-4H3
InChIKeyJHQBDETVNRFBRX-UHFFFAOYSA-N
XLogP3.10
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 53.10
H-Bond Donors ≤ 50
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

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111054439
1,1,3,3-tetramethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029781
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054506
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934
2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111028642
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111054499
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111030442
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404535
2-(2-chloro-6-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)ethanamine
CID 22692556
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111029003
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine (CID 111054485) is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCC(c1c(F)cccc1Cl)N1CCCC1)N(C)C.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is JHQBDETVNRFBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN4/c1-21(2)17(22(3)4)20-12-15(23-10-5-6-11-23)16-13(18)8-7-9-14(16)19/h7-9,15H,5-6,10-12H2,1-4H3.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine?
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 340.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111054485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).