1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H32F3IN4 — CID 109471448

IUPAC1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/c1-4-20-15(21-8-7-16(17,18)19)22-12-14(11-13(2)3)23-9-5-6-10-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyJBXGUVWGNDFGLR-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.62
Rot. Bonds8

About 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471448) has the molecular formula C16H32F3IN4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471448
Molecular FormulaC16H32F3IN4
Molecular Weight464.36 g/mol
Exact Mass464.16
IUPAC Name1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCCC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/c1-4-20-15(21-8-7-16(17,18)19)22-12-14(11-13(2)3)23-9-5-6-10-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyJBXGUVWGNDFGLR-UHFFFAOYSA-N
XLogP3.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471448) is 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JBXGUVWGNDFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4.HI/c1-4-20-15(21-8-7-16(17,18)19)22-12-14(11-13(2)3)23-9-5-6-10-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 464.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).