1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C16H27F3IN5 — CID 111192909

IUPAC1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccccn1.I
InChIInChI=1S/C16H26F3N5.HI/c1-3-20-15(23-11-8-14-7-4-5-9-21-14)22-10-6-12-24(2)13-16(17,18)19;/h4-5,7,9H,3,6,8,10-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyFCYLKZGAUKGQDU-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192909) has the molecular formula C16H27F3IN5 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192909
Molecular FormulaC16H27F3IN5
Molecular Weight473.33 g/mol
Exact Mass473.13
IUPAC Name1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccccn1.I
InChIInChI=1S/C16H26F3N5.HI/c1-3-20-15(23-11-8-14-7-4-5-9-21-14)22-10-6-12-24(2)13-16(17,18)19;/h4-5,7,9H,3,6,8,10-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyFCYLKZGAUKGQDU-UHFFFAOYSA-N
XLogP2.68
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.68
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-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192631
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968493
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110978648

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192909) is 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FCYLKZGAUKGQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5.HI/c1-3-20-15(23-11-8-14-7-4-5-9-21-14)22-10-6-12-24(2)13-16(17,18)19;/h4-5,7,9H,3,6,8,10-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).