2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide

C19H26FIN4 — CID 111077592

IUPAC2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)NCCc1ccccc1)c1ccccc1F.I
InChIInChI=1S/C19H25FN4.HI/c1-24(18-11-6-5-10-17(18)20)15-7-13-22-19(21)23-14-12-16-8-3-2-4-9-16;/h2-6,8-11H,7,12-15H2,1H3,(H3,21,22,23);1H
InChIKeyKOEPLAIXDGADTF-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.42
Rot. Bonds8

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

2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111077592) has the molecular formula C19H26FIN4 and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111077592
Molecular FormulaC19H26FIN4
Molecular Weight456.35 g/mol
Exact Mass456.12
IUPAC Name2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)NCCc1ccccc1)c1ccccc1F.I
InChIInChI=1S/C19H25FN4.HI/c1-24(18-11-6-5-10-17(18)20)15-7-13-22-19(21)23-14-12-16-8-3-2-4-9-16;/h2-6,8-11H,7,12-15H2,1H3,(H3,21,22,23);1H
InChIKeyKOEPLAIXDGADTF-UHFFFAOYSA-N
XLogP3.42
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine
CID 111077591
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111066358
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
1,2-bis(2-phenylethyl)guanidine
CID 111022877
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
1-[2-(N-methylanilino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111037435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111077592) is 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is CN(CCC/N=C(\N)NCCc1ccccc1)c1ccccc1F.I.
What is the InChIKey of 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is KOEPLAIXDGADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4.HI/c1-24(18-11-6-5-10-17(18)20)15-7-13-22-19(21)23-14-12-16-8-3-2-4-9-16;/h2-6,8-11H,7,12-15H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 456.35 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111077592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).