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

C13H25F3N4 — CID 109472033

IUPAC1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-3-17-12(18-7-6-13(14,15)16)19-9-11-5-4-8-20(2)10-11/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyZGXDUDAMDVKFIE-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.84
Rot. Bonds5

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

1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472033) has the molecular formula C13H25F3N4 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472033
Molecular FormulaC13H25F3N4
Molecular Weight294.37 g/mol
Exact Mass294.20
IUPAC Name1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCC(F)(F)F
InChIInChI=1S/C13H25F3N4/c1-3-17-12(18-7-6-13(14,15)16)19-9-11-5-4-8-20(2)10-11/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyZGXDUDAMDVKFIE-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 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472033) is 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1CCCN(C)C1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ZGXDUDAMDVKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4/c1-3-17-12(18-7-6-13(14,15)16)19-9-11-5-4-8-20(2)10-11/h11H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-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 1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).