2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

C21H34ClFN4O2 — CID 111404535

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1Cl)N1CCCC1)NCCCOCCOC
InChIInChI=1S/C21H34ClFN4O2/c1-3-24-21(25-10-7-13-29-15-14-28-2)26-16-19(27-11-4-5-12-27)20-17(22)8-6-9-18(20)23/h6,8-9,19H,3-5,7,10-16H2,1-2H3,(H2,24,25,26)
InChIKeyIOWDOACCIMNQOS-UHFFFAOYSA-N
MW428.98 g/mol
LogP3.22
Rot. Bonds12

About 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111404535) has the molecular formula C21H34ClFN4O2 and a molecular weight of 428.98 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111404535
Molecular FormulaC21H34ClFN4O2
Molecular Weight428.98 g/mol
Exact Mass428.24
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1c(F)cccc1Cl)N1CCCC1)NCCCOCCOC
InChIInChI=1S/C21H34ClFN4O2/c1-3-24-21(25-10-7-13-29-15-14-28-2)26-16-19(27-11-4-5-12-27)20-17(22)8-6-9-18(20)23/h6,8-9,19H,3-5,7,10-16H2,1-2H3,(H2,24,25,26)
InChIKeyIOWDOACCIMNQOS-UHFFFAOYSA-N
XLogP3.22
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012308
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111008146
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111311917
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325999
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699018
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111312319
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111304033
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111406530
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111969163

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111404535) is 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CC(c1c(F)cccc1Cl)N1CCCC1)NCCCOCCOC.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is IOWDOACCIMNQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClFN4O2/c1-3-24-21(25-10-7-13-29-15-14-28-2)26-16-19(27-11-4-5-12-27)20-17(22)8-6-9-18(20)23/h6,8-9,19H,3-5,7,10-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 428.98 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111404535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).