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

C13H25F3N4O — CID 111834977

IUPAC1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H25F3N4O/c1-3-17-12(19-9-11-5-4-8-21-11)18-6-7-20(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyYEEAIQMDVMEAHK-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.21
Rot. Bonds7

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

1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111834977) has the molecular formula C13H25F3N4O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111834977
Molecular FormulaC13H25F3N4O
Molecular Weight310.36 g/mol
Exact Mass310.20
IUPAC Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C13H25F3N4O/c1-3-17-12(19-9-11-5-4-8-21-11)18-6-7-20(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19)
InChIKeyYEEAIQMDVMEAHK-UHFFFAOYSA-N
XLogP1.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.21
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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Related Compounds

1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968355
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137818
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111692070
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111834977) is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is YEEAIQMDVMEAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O/c1-3-17-12(19-9-11-5-4-8-21-11)18-6-7-20(2)10-13(14,15)16/h11H,3-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 310.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111834977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).