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

C19H31FIN7 — CID 111700066

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)NCCn1cnnc1CC.I
InChIInChI=1S/C19H30FN7.HI/c1-4-18-25-24-15-27(18)13-11-23-19(21-5-2)22-10-7-12-26(3)17-9-6-8-16(20)14-17;/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyOVRNYPVYTYUXBD-UHFFFAOYSA-N
MW503.41 g/mol
LogP2.68
Rot. Bonds10

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111700066) has the molecular formula C19H31FIN7 and a molecular weight of 503.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111700066
Molecular FormulaC19H31FIN7
Molecular Weight503.41 g/mol
Exact Mass503.17
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)NCCn1cnnc1CC.I
InChIInChI=1S/C19H30FN7.HI/c1-4-18-25-24-15-27(18)13-11-23-19(21-5-2)22-10-7-12-26(3)17-9-6-8-16(20)14-17;/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyOVRNYPVYTYUXBD-UHFFFAOYSA-N
XLogP2.68
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(3-methylbutan-2-yl)guanidine
CID 111509869
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111510698
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(3-methylphenyl)ethyl]guanidine
CID 111700061
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]guanidine
CID 111699729
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701598
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (CID 111700066) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)c1cccc(F)c1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is OVRNYPVYTYUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN7.HI/c1-4-18-25-24-15-27(18)13-11-23-19(21-5-2)22-10-7-12-26(3)17-9-6-8-16(20)14-17;/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(3-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111700066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).