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

C13H26F3N5 — CID 109471685

IUPAC1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5/c1-3-20-8-10-21(11-9-20)7-6-19-12(17-2)18-5-4-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyPYOVWHYLYZAUKX-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.74
Rot. Bonds6

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

1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471685) has the molecular formula C13H26F3N5 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471685
Molecular FormulaC13H26F3N5
Molecular Weight309.38 g/mol
Exact Mass309.21
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN1CCN(CCN/C(=N/C)NCCC(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5/c1-3-20-8-10-21(11-9-20)7-6-19-12(17-2)18-5-4-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyPYOVWHYLYZAUKX-UHFFFAOYSA-N
XLogP0.74
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.74
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
2,2,2-trifluoro-N-(4-propylpiperazin-1-ium-2-ylidene)ethanimidamide
CID 144073427
N-(2-fluoroethyl)-1-propyl-4,5-dihydroimidazol-2-amine
CID 146245866
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'-ethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967570
N'-propyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 62967571
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine
CID 75532966
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376105
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471685) is 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCN1CCN(CCN/C(=N/C)NCCC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is PYOVWHYLYZAUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5/c1-3-20-8-10-21(11-9-20)7-6-19-12(17-2)18-5-4-13(14,15)16/h3-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 309.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).