4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

C12H22F3IN4O — CID 111546956

IUPAC4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20;/h3-9H2,1-2H3,(H,16,17);1H
InChIKeyRZRWXOYBVJAEGH-UHFFFAOYSA-N
MW422.23 g/mol
LogP1.69
Rot. Bonds3

About 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111546956) has the molecular formula C12H22F3IN4O and a molecular weight of 422.23 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111546956
Molecular FormulaC12H22F3IN4O
Molecular Weight422.23 g/mol
Exact Mass422.08
IUPAC Name4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20;/h3-9H2,1-2H3,(H,16,17);1H
InChIKeyRZRWXOYBVJAEGH-UHFFFAOYSA-N
XLogP1.69
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;hydroiodide
CID 109376350
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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (CID 111546956) is 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RZRWXOYBVJAEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O.HI/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20;/h3-9H2,1-2H3,(H,16,17);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 422.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111546956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).