2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H28F3IN4 — CID 109472410

IUPAC2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F.I
InChIInChI=1S/C13H27F3N4.HI/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3;/h4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyVGNHECYMXZVQPD-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.84
Rot. Bonds9

About 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472410) has the molecular formula C13H28F3IN4 and a molecular weight of 424.29 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472410
Molecular FormulaC13H28F3IN4
Molecular Weight424.29 g/mol
Exact Mass424.13
IUPAC Name2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F.I
InChIInChI=1S/C13H27F3N4.HI/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3;/h4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyVGNHECYMXZVQPD-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.84
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-Butyl-3-carbamimidoyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
CID 176536247
1-Butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
CID 54154963
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine
CID 75532966
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471248
1-[3-(Diethylamino)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471249
2-[2-(Dimethylamino)-2-methylpropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471282
1-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471286
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471290
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471291

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472410) is 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCN(CC)CC)NCCC(F)(F)F.I.
What is the InChIKey of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is VGNHECYMXZVQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4.HI/c1-4-17-12(19-10-8-13(14,15)16)18-9-7-11-20(5-2)6-3;/h4-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).