N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C17H31F3N4 — CID 109441893

IUPACN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CC2CCCCC2C1
InChIInChI=1S/C17H31F3N4/c1-3-21-16(22-9-6-10-23(2)13-17(18,19)20)24-11-14-7-4-5-8-15(14)12-24/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyMSDRVGMWSSRKQJ-UHFFFAOYSA-N
MW348.46 g/mol
LogP2.96
Rot. Bonds6

About N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109441893) has the molecular formula C17H31F3N4 and a molecular weight of 348.46 g/mol. Its IUPAC name is N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109441893
Molecular FormulaC17H31F3N4
Molecular Weight348.46 g/mol
Exact Mass348.25
IUPAC NameN-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CC2CCCCC2C1
InChIInChI=1S/C17H31F3N4/c1-3-21-16(22-9-6-10-23(2)13-17(18,19)20)24-11-14-7-4-5-8-15(14)12-24/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyMSDRVGMWSSRKQJ-UHFFFAOYSA-N
XLogP2.96
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide
CID 111959537
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444046
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442350
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111184370
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
N,2-diethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]thiomorpholine-4-carboximidamide
CID 109485712
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442232
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109441893) is N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is MSDRVGMWSSRKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4/c1-3-21-16(22-9-6-10-23(2)13-17(18,19)20)24-11-14-7-4-5-8-15(14)12-24/h14-15H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 348.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).