1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C20H28FIN4O2 — CID 111677931

IUPAC1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-13-10-23-18(15(3)19(13)26-5)12-25-20(22-4)24-11-14(2)27-17-8-6-16(21)7-9-17;/h6-10,14H,11-12H2,1-5H3,(H2,22,24,25);1H
InChIKeyOPYLNFRGJMSBRP-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.60
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111677931) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111677931
Molecular FormulaC20H28FIN4O2
Molecular Weight502.37 g/mol
Exact Mass502.12
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-13-10-23-18(15(3)19(13)26-5)12-25-20(22-4)24-11-14(2)27-17-8-6-16(21)7-9-17;/h6-10,14H,11-12H2,1-5H3,(H2,22,24,25);1H
InChIKeyOPYLNFRGJMSBRP-UHFFFAOYSA-N
XLogP3.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.60
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

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111865285
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889566
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111710125
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111248512
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111678452
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170283
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892895
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111677931) is 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OPYLNFRGJMSBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-13-10-23-18(15(3)19(13)26-5)12-25-20(22-4)24-11-14(2)27-17-8-6-16(21)7-9-17;/h6-10,14H,11-12H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111677931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).