1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

C15H29F3N4 — CID 109469582

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-4-14(7-6-8-14)11-21-13(19-5-2)20-9-10-22(3)12-15(16,17)18/h4-12H2,1-3H3,(H2,19,20,21)
InChIKeyDEJVLPDMXDXDBZ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.62
Rot. Bonds8

About 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 109469582) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID109469582
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H29F3N4/c1-4-14(7-6-8-14)11-21-13(19-5-2)20-9-10-22(3)12-15(16,17)18/h4-12H2,1-3H3,(H2,19,20,21)
InChIKeyDEJVLPDMXDXDBZ-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.62
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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Related Compounds

1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109468598
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109468599
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109468694
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109468695
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109468807
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109469039
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109469257
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine
CID 109469267
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109469511
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109469512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 109469582) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is CCN/C(=N\CC1(CC)CCC1)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is DEJVLPDMXDXDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-4-14(7-6-8-14)11-21-13(19-5-2)20-9-10-22(3)12-15(16,17)18/h4-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 109469582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).