1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C20H34FIN4O2 — CID 111646937

IUPAC1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C20H33FN4O2.HI/c1-22-20(24-11-6-13-26-15-17-9-14-27-16-17)23-10-5-12-25(2)19-8-4-3-7-18(19)21;/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyOMYGXQQLMSCHKH-UHFFFAOYSA-N
MW508.42 g/mol
LogP2.88
Rot. Bonds11

About 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111646937) has the molecular formula C20H34FIN4O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111646937
Molecular FormulaC20H34FIN4O2
Molecular Weight508.42 g/mol
Exact Mass508.17
IUPAC Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C20H33FN4O2.HI/c1-22-20(24-11-6-13-26-15-17-9-14-27-16-17)23-10-5-12-25(2)19-8-4-3-7-18(19)21;/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyOMYGXQQLMSCHKH-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645218
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111648231
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646979
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111648232

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111646937) is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCCCN(C)c1ccccc1F.I.
What is the InChIKey of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OMYGXQQLMSCHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2.HI/c1-22-20(24-11-6-13-26-15-17-9-14-27-16-17)23-10-5-12-25(2)19-8-4-3-7-18(19)21;/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111646937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).