1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H23ClFIN4O — CID 109463283

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(O)c(F)c1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H22ClFN4O.HI/c1-22-19(23-11-13-5-6-18(26)17(21)9-13)24-15-7-8-25(12-15)16-4-2-3-14(20)10-16;/h2-6,9-10,15,26H,7-8,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyGEZAVXUJPKHSNV-UHFFFAOYSA-N
MW504.78 g/mol
LogP3.75
Rot. Bonds4

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109463283) has the molecular formula C19H23ClFIN4O and a molecular weight of 504.78 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109463283
Molecular FormulaC19H23ClFIN4O
Molecular Weight504.78 g/mol
Exact Mass504.06
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(O)c(F)c1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C19H22ClFN4O.HI/c1-22-19(23-11-13-5-6-18(26)17(21)9-13)24-15-7-8-25(12-15)16-4-2-3-14(20)10-16;/h2-6,9-10,15,26H,7-8,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyGEZAVXUJPKHSNV-UHFFFAOYSA-N
XLogP3.75
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.78
LogP ≤ 53.75
H-Bond Donors ≤ 53
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 109464033
methyl 4-[[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109464013
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109464089
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109462639
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 109462831
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109463710
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 109462606

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 109463283) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(O)c(F)c1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GEZAVXUJPKHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O.HI/c1-22-19(23-11-13-5-6-18(26)17(21)9-13)24-15-7-8-25(12-15)16-4-2-3-14(20)10-16;/h2-6,9-10,15,26H,7-8,11-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109463283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).