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

C16H31F3N4 — CID 109474345

IUPAC1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCCC1C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-3-20-15(22-11-9-16(17,18)19)21-10-5-7-13-23-12-6-4-8-14(23)2/h14H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyZOQCIYKLPOBVEG-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.15
Rot. Bonds8

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

1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474345) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474345
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCCC1C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4/c1-3-20-15(22-11-9-16(17,18)19)21-10-5-7-13-23-12-6-4-8-14(23)2/h14H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyZOQCIYKLPOBVEG-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474345) is 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCCN1CCCCC1C)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ZOQCIYKLPOBVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-3-20-15(22-11-9-16(17,18)19)21-10-5-7-13-23-12-6-4-8-14(23)2/h14H,3-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).