1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H32FIN6 — CID 111952034

IUPAC1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C20H31FN6.HI/c1-6-22-20(24-14-17-15(2)25-27(5)16(17)3)23-12-9-13-26(4)19-11-8-7-10-18(19)21;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyXFALKGUMXKJSQX-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.38
Rot. Bonds8

About 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952034) has the molecular formula C20H32FIN6 and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952034
Molecular FormulaC20H32FIN6
Molecular Weight502.42 g/mol
Exact Mass502.17
IUPAC Name1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C20H31FN6.HI/c1-6-22-20(24-14-17-15(2)25-27(5)16(17)3)23-12-9-13-26(4)19-11-8-7-10-18(19)21;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyXFALKGUMXKJSQX-UHFFFAOYSA-N
XLogP3.38
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.38
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-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952426
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955039
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951074
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951929
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951593
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111595381
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111952156
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950679

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952034) is 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCN(C)c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XFALKGUMXKJSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN6.HI/c1-6-22-20(24-14-17-15(2)25-27(5)16(17)3)23-12-9-13-26(4)19-11-8-7-10-18(19)21;/h7-8,10-11H,6,9,12-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).