2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H26F3IN4O — CID 109471882

IUPAC2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCCC(F)(F)F)N1CCCC1=O.I
InChIInChI=1S/C14H25F3N4O.HI/c1-3-11(21-10-4-5-12(21)22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyZVIULMFCHMABJT-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.51
Rot. Bonds7

About 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471882) has the molecular formula C14H26F3IN4O and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471882
Molecular FormulaC14H26F3IN4O
Molecular Weight450.29 g/mol
Exact Mass450.11
IUPAC Name2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCCC(F)(F)F)N1CCCC1=O.I
InChIInChI=1S/C14H25F3N4O.HI/c1-3-11(21-10-4-5-12(21)22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyZVIULMFCHMABJT-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.51
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 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471882) is 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCC(CCN/C(=N/C)NCCC(F)(F)F)N1CCCC1=O.I.
What is the InChIKey of 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZVIULMFCHMABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O.HI/c1-3-11(21-10-4-5-12(21)22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.29 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).