4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide

C15H28F3N5O — CID 110963469

IUPAC4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-19-14(23-10-8-22(9-11-23)13(2)24)20-6-5-7-21(3)12-15(16,17)18/h4-12H2,1-3H3,(H,19,20)
InChIKeyFOTIAQBDIOAYBH-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.00
Rot. Bonds6

About 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide (PubChem CID 110963469) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
PubChem CID110963469
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C15H28F3N5O/c1-4-19-14(23-10-8-22(9-11-23)13(2)24)20-6-5-7-21(3)12-15(16,17)18/h4-12H2,1-3H3,(H,19,20)
InChIKeyFOTIAQBDIOAYBH-UHFFFAOYSA-N
XLogP1.00
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109376106
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide
CID 109376107
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109376194
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376195
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109376348
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 109376349
N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376351
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109376378
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109376379
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109376576
N,N-dimethyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109376577
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 109376650

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide (CID 110963469) is 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide?
The InChIKey is FOTIAQBDIOAYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-4-19-14(23-10-8-22(9-11-23)13(2)24)20-6-5-7-21(3)12-15(16,17)18/h4-12H2,1-3H3,(H,19,20).
What are the key properties of 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide has a molecular weight of 351.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110963469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).