1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H32FIN4O — CID 111785024

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-10-11-21(24)20(14-18)17-29-2)27-16-22(28-12-6-7-13-28)19-8-4-3-5-9-19;/h3-5,8-11,14,22H,6-7,12-13,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyYOQVCBGSVUNXRN-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.09
Rot. Bonds8

About 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111785024) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111785024
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-10-11-21(24)20(14-18)17-29-2)27-16-22(28-12-6-7-13-28)19-8-4-3-5-9-19;/h3-5,8-11,14,22H,6-7,12-13,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyYOQVCBGSVUNXRN-UHFFFAOYSA-N
XLogP4.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
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]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325972
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325863
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111783879
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111781546
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111783938
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111785024) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(F)c(COC)c1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is YOQVCBGSVUNXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-25-23(26-15-18-10-11-21(24)20(14-18)17-29-2)27-16-22(28-12-6-7-13-28)19-8-4-3-5-9-19;/h3-5,8-11,14,22H,6-7,12-13,15-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).