1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H26F3IN4 — CID 109471304

IUPAC1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)C.I
InChIInChI=1S/C12H25F3N4.HI/c1-5-16-11(17-7-6-12(13,14)15)18-8-9-19(4)10(2)3;/h10H,5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyFUFPOVYOWXHGAF-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.45
Rot. Bonds7

About 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471304) has the molecular formula C12H26F3IN4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471304
Molecular FormulaC12H26F3IN4
Molecular Weight410.27 g/mol
Exact Mass410.12
IUPAC Name1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)C.I
InChIInChI=1S/C12H25F3N4.HI/c1-5-16-11(17-7-6-12(13,14)15)18-8-9-19(4)10(2)3;/h10H,5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyFUFPOVYOWXHGAF-UHFFFAOYSA-N
XLogP2.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.45
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'}

Analyze 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-fluoroethyl)-1-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 117682042
1-butan-2-yl-N-(2-fluoroethyl)-4,5-dihydroimidazol-2-amine
CID 138502581
2-(2-fluoroethyl)-1-[(2S)-3-(methylamino)butan-2-yl]guanidine
CID 174028362
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376104
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376180
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376181
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376204
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376205
N'-[2-(tert-butylamino)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376292
N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 109376304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471304) is 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FUFPOVYOWXHGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4.HI/c1-5-16-11(17-7-6-12(13,14)15)18-8-9-19(4)10(2)3;/h10H,5-9H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 410.27 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).