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

C14H28F3N5 — CID 109471687

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(CC)CC1
InChIInChI=1S/C14H28F3N5/c1-3-18-13(19-6-5-14(15,16)17)20-7-8-22-11-9-21(4-2)10-12-22/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyFFIQXVQXCLRRAC-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.13
Rot. Bonds7

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471687) has the molecular formula C14H28F3N5 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471687
Molecular FormulaC14H28F3N5
Molecular Weight323.41 g/mol
Exact Mass323.23
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN1CCN(CC)CC1
InChIInChI=1S/C14H28F3N5/c1-3-18-13(19-6-5-14(15,16)17)20-7-8-22-11-9-21(4-2)10-12-22/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyFFIQXVQXCLRRAC-UHFFFAOYSA-N
XLogP1.13
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.13
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

1,3-Diethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
CID 53604504
1-(5-Fluoro-1-methyl-4,5-dihydroimidazol-2-yl)piperazine
CID 169833329
N'-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967429
N'-propan-2-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967431
N'-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967433
N'-tert-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967568
N'-ethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967570
N'-propyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967571
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376104
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376105
N-(3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376117
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109471687) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FFIQXVQXCLRRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5/c1-3-18-13(19-6-5-14(15,16)17)20-7-8-22-11-9-21(4-2)10-12-22/h3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 323.41 g/mol, XLogP of 1.13, 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-(4-ethylpiperazin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).