1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4 — CID 111778301

IUPAC1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C14H27F3N4/c1-3-9-21-10-5-12(6-11-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyZNJKRUCTGMYZTL-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.37
Rot. Bonds6

About 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778301) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778301
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C14H27F3N4/c1-3-9-21-10-5-12(6-11-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyZNJKRUCTGMYZTL-UHFFFAOYSA-N
XLogP2.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.37
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-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine (CID 111778301) is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine is CCCN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ZNJKRUCTGMYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-3-9-21-10-5-12(6-11-21)20-13(18-4-2)19-8-7-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).