1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C20H27FIN5O — CID 111230148

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccnc1N1CCOCC1.I
InChIInChI=1S/C20H26FN5O.HI/c1-22-20(24-10-8-16-4-6-18(21)7-5-16)25-15-17-3-2-9-23-19(17)26-11-13-27-14-12-26;/h2-7,9H,8,10-15H2,1H3,(H2,22,24,25);1H
InChIKeyVNLNDTFXVIPYHJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111230148) has the molecular formula C20H27FIN5O and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111230148
Molecular FormulaC20H27FIN5O
Molecular Weight499.37 g/mol
Exact Mass499.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccnc1N1CCOCC1.I
InChIInChI=1S/C20H26FN5O.HI/c1-22-20(24-10-8-16-4-6-18(21)7-5-16)25-15-17-3-2-9-23-19(17)26-11-13-27-14-12-26;/h2-7,9H,8,10-15H2,1H3,(H2,22,24,25);1H
InChIKeyVNLNDTFXVIPYHJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863425
1-(2-methoxyethyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 75419719
2-methyl-1-(5-methylhexyl)-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111580276
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111004615
tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883610
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110979717
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111177163
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111973598
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111625554
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111197183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111230148) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1cccnc1N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VNLNDTFXVIPYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O.HI/c1-22-20(24-10-8-16-4-6-18(21)7-5-16)25-15-17-3-2-9-23-19(17)26-11-13-27-14-12-26;/h2-7,9H,8,10-15H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).