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

C16H32F3N5 — CID 111834513

IUPAC1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCN(C)CC(F)(F)F)NCC)CC1
InChIInChI=1S/C16H32F3N5/c1-4-9-24-10-6-14(7-11-24)22-15(20-5-2)21-8-12-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyCSWRUOUTFWVAOZ-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.91
Rot. Bonds8

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

1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111834513) has the molecular formula C16H32F3N5 and a molecular weight of 351.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111834513
Molecular FormulaC16H32F3N5
Molecular Weight351.46 g/mol
Exact Mass351.26
IUPAC Name1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCN(C)CC(F)(F)F)NCC)CC1
InChIInChI=1S/C16H32F3N5/c1-4-9-24-10-6-14(7-11-24)22-15(20-5-2)21-8-12-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyCSWRUOUTFWVAOZ-UHFFFAOYSA-N
XLogP1.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.91
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 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111834513) is 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CCN(C)CC(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is CSWRUOUTFWVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5/c1-4-9-24-10-6-14(7-11-24)22-15(20-5-2)21-8-12-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 351.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111834513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).