2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine

C18H22ClFN4O — CID 111678324

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H22ClFN4O/c1-3-21-18(24-12-14-4-9-17(19)22-11-14)23-10-13(2)25-16-7-5-15(20)6-8-16/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,23,24)
InChIKeyRUAQTHPNOUCGOS-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.40
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine (PubChem CID 111678324) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine
PubChem CID111678324
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H22ClFN4O/c1-3-21-18(24-12-14-4-9-17(19)22-11-14)23-10-13(2)25-16-7-5-15(20)6-8-16/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,23,24)
InChIKeyRUAQTHPNOUCGOS-UHFFFAOYSA-N
XLogP3.40
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685698
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182055
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111678490
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111678770
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715647
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine (CID 111678324) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine?
The InChIKey is RUAQTHPNOUCGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-3-21-18(24-12-14-4-9-17(19)22-11-14)23-10-13(2)25-16-7-5-15(20)6-8-16/h4-9,11,13H,3,10,12H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine has a molecular weight of 364.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111678324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).