2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

C13H25F3N4 — CID 109472263

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyBQPUXGMTIUCRFJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.84
Rot. Bonds5

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472263) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472263
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyBQPUXGMTIUCRFJ-UHFFFAOYSA-N
XLogP1.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.84
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-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472263) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BQPUXGMTIUCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 294.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).