1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H27FIN5 — CID 110971402

IUPAC1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN(C)c1cccc(F)c1.I
InChIInChI=1S/C19H26FN5.HI/c1-3-21-19(24-15-17-9-4-5-11-22-17)23-12-7-13-25(2)18-10-6-8-16(20)14-18;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,21,23,24);1H
InChIKeyIJMUIIYWFHBQKH-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.42
Rot. Bonds8

About 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110971402) has the molecular formula C19H27FIN5 and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110971402
Molecular FormulaC19H27FIN5
Molecular Weight471.36 g/mol
Exact Mass471.13
IUPAC Name1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCN(C)c1cccc(F)c1.I
InChIInChI=1S/C19H26FN5.HI/c1-3-21-19(24-15-17-9-4-5-11-22-17)23-12-7-13-25(2)18-10-6-8-16(20)14-18;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,21,23,24);1H
InChIKeyIJMUIIYWFHBQKH-UHFFFAOYSA-N
XLogP3.42
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970752
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111965389
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 110969981
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656344
1-[3-(3-fluoro-N-methylanilino)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110971402) is 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCN(C)c1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IJMUIIYWFHBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5.HI/c1-3-21-19(24-15-17-9-4-5-11-22-17)23-12-7-13-25(2)18-10-6-8-16(20)14-18;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110971402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).