1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C15H30F3IN4 — CID 111160430

IUPAC1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-6-8-21(3)14(19-5-2)20-10-13-7-9-22(11-13)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyXKGPUDTZDPKNNF-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.19
Rot. Bonds7

About 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111160430) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111160430
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-6-8-21(3)14(19-5-2)20-10-13-7-9-22(11-13)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyXKGPUDTZDPKNNF-UHFFFAOYSA-N
XLogP3.19
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111285082
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111285083
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
1-butyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111158542
1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111158545
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111692459
tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111159544
1-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127315

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111160430) is 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is XKGPUDTZDPKNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-4-6-8-21(3)14(19-5-2)20-10-13-7-9-22(11-13)12-15(16,17)18;/h13H,4-12H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).