1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C19H26FIN4O — CID 109402812

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H25FN4O.HI/c1-14-12-22-9-7-16(14)8-10-23-19(21-2)24(3)13-15-5-6-18(25-4)17(20)11-15;/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,21,23);1H
InChIKeyMARYRGHEOBRBHH-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.41
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109402812) has the molecular formula C19H26FIN4O and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109402812
Molecular FormulaC19H26FIN4O
Molecular Weight472.35 g/mol
Exact Mass472.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccncc1C)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H25FN4O.HI/c1-14-12-22-9-7-16(14)8-10-23-19(21-2)24(3)13-15-5-6-18(25-4)17(20)11-15;/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,21,23);1H
InChIKeyMARYRGHEOBRBHH-UHFFFAOYSA-N
XLogP3.41
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111366872
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517606
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
3-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 66464622
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide
CID 109403040
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 86978948

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109402812) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccncc1C)N(C)Cc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is MARYRGHEOBRBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.HI/c1-14-12-22-9-7-16(14)8-10-23-19(21-2)24(3)13-15-5-6-18(25-4)17(20)11-15;/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,21,23);1H.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 472.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109402812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).