2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine

C15H30F3N5 — CID 111834523

IUPAC2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5/c1-4-8-23-9-5-13(6-10-23)21-14(19-2)20-7-11-22(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyVDAXPHZOVPISNW-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.52
Rot. Bonds7

About 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111834523) has the molecular formula C15H30F3N5 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111834523
Molecular FormulaC15H30F3N5
Molecular Weight337.43 g/mol
Exact Mass337.25
IUPAC Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5/c1-4-8-23-9-5-13(6-10-23)21-14(19-2)20-7-11-22(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyVDAXPHZOVPISNW-UHFFFAOYSA-N
XLogP1.52
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111834523) is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is VDAXPHZOVPISNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5/c1-4-8-23-9-5-13(6-10-23)21-14(19-2)20-7-11-22(3)12-15(16,17)18/h13H,4-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 337.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).