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

C14H30F3IN4 — CID 110978648

IUPAC1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(C)C.I
InChIInChI=1S/C14H29F3N4.HI/c1-5-18-13(20-9-7-12(2)3)19-8-6-10-21(4)11-14(15,16)17;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMHXHGPFLCXSWTE-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.09
Rot. Bonds9

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

1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 110978648) has the molecular formula C14H30F3IN4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID110978648
Molecular FormulaC14H30F3IN4
Molecular Weight438.32 g/mol
Exact Mass438.15
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(C)C.I
InChIInChI=1S/C14H29F3N4.HI/c1-5-18-13(20-9-7-12(2)3)19-8-6-10-21(4)11-14(15,16)17;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyMHXHGPFLCXSWTE-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.09
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-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
1-ethyl-2-hexyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835300
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885119
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111548332
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 110978648) is 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is MHXHGPFLCXSWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4.HI/c1-5-18-13(20-9-7-12(2)3)19-8-6-10-21(4)11-14(15,16)17;/h12H,5-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 438.32 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110978648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).