2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H26F3IN4 — CID 109472412

IUPAC2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4.HI/c1-4-20-15(21-11-10-16(17,18)19)22-12-14(23(2)3)13-8-6-5-7-9-13;/h5-9,14H,4,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyVGWIVZQZEMSVLW-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.41
Rot. Bonds7

About 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472412) has the molecular formula C16H26F3IN4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472412
Molecular FormulaC16H26F3IN4
Molecular Weight458.31 g/mol
Exact Mass458.12
IUPAC Name2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4.HI/c1-4-20-15(21-11-10-16(17,18)19)22-12-14(23(2)3)13-8-6-5-7-9-13;/h5-9,14H,4,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyVGWIVZQZEMSVLW-UHFFFAOYSA-N
XLogP3.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109407885
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
2-[2-(diethylamino)-2-thiophen-3-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474791
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474837
N-[2-[[N'-[2-(diethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111011003
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111011334
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192733
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472412) is 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is VGWIVZQZEMSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4.HI/c1-4-20-15(21-11-10-16(17,18)19)22-12-14(23(2)3)13-8-6-5-7-9-13;/h5-9,14H,4,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 458.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).