2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H30F3IN4O — CID 109471570

IUPAC2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCN(C)C)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4O.HI/c1-5-18-13(19-9-8-14(15,16)17)20-11-12(22-6-2)7-10-21(3)4;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyPFMYEOWBTJJSRX-UHFFFAOYSA-N
MW454.32 g/mol
LogP2.47
Rot. Bonds10

About 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471570) has the molecular formula C14H30F3IN4O and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471570
Molecular FormulaC14H30F3IN4O
Molecular Weight454.32 g/mol
Exact Mass454.14
IUPAC Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCN(C)C)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C14H29F3N4O.HI/c1-5-18-13(19-9-8-14(15,16)17)20-11-12(22-6-2)7-10-21(3)4;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyPFMYEOWBTJJSRX-UHFFFAOYSA-N
XLogP2.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471147
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414
2-[4-(Dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471571
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471708
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471709
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471790
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471791
1-[3-(2,6-Dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471966

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471570) is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(CCN(C)C)OCC)NCCC(F)(F)F.I.
What is the InChIKey of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PFMYEOWBTJJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4O.HI/c1-5-18-13(19-9-8-14(15,16)17)20-11-12(22-6-2)7-10-21(3)4;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 454.32 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).