1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C15H26FIN4 — CID 111361404

IUPAC1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCCc1ccccc1F.I
InChIInChI=1S/C15H25FN4.HI/c1-17-15(18-10-6-12-20(2)3)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,6,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyNDGILSUNWHAPNL-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.10
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111361404) has the molecular formula C15H26FIN4 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111361404
Molecular FormulaC15H26FIN4
Molecular Weight408.30 g/mol
Exact Mass408.12
IUPAC Name1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C)NCCc1ccccc1F.I
InChIInChI=1S/C15H25FN4.HI/c1-17-15(18-10-6-12-20(2)3)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,6,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyNDGILSUNWHAPNL-UHFFFAOYSA-N
XLogP2.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.10
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-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-N-[3-(dimethylamino)propyl]-3-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053381
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111361404) is 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C)C)NCCc1ccccc1F.I.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NDGILSUNWHAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4.HI/c1-17-15(18-10-6-12-20(2)3)19-11-9-13-7-4-5-8-14(13)16;/h4-5,7-8H,6,9-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 408.30 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111361404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).