2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine

C12H21F3N4O — CID 109473429

IUPAC2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(=O)N1CCCCC1
InChIInChI=1S/C12H21F3N4O/c1-16-11(17-6-5-12(13,14)15)18-9-10(20)19-7-3-2-4-8-19/h2-9H2,1H3,(H2,16,17,18)
InChIKeyMMHMOYLNIXBBFN-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.12
Rot. Bonds4

About 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473429) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473429
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(=O)N1CCCCC1
InChIInChI=1S/C12H21F3N4O/c1-16-11(17-6-5-12(13,14)15)18-9-10(20)19-7-3-2-4-8-19/h2-9H2,1H3,(H2,16,17,18)
InChIKeyMMHMOYLNIXBBFN-UHFFFAOYSA-N
XLogP1.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 109473429) is 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(=O)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MMHMOYLNIXBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-16-11(17-6-5-12(13,14)15)18-9-10(20)19-7-3-2-4-8-19/h2-9H2,1H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 294.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).