1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H30F3IN4 — CID 109474564

IUPAC1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-11-13(12(2)3)22-9-5-6-10-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyFQKANNMWQMOZTL-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474564) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474564
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-11-13(12(2)3)22-9-5-6-10-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyFQKANNMWQMOZTL-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.23
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'}

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Related Compounds

1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343670
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109473149
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937117
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111353544
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474564) is 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FQKANNMWQMOZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-4-19-14(20-8-7-15(16,17)18)21-11-13(12(2)3)22-9-5-6-10-22;/h12-13H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).