4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

C18H25F3N4O2 — CID 110963353

IUPAC4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25F3N4O2/c1-4-22-17(25-9-7-24(8-10-25)13(2)26)23-12-14-5-6-15(27-3)11-16(14)18(19,20)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,23)
InChIKeyHLSVBSLFFGWKFY-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.34
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 110963353) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID110963353
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25F3N4O2/c1-4-22-17(25-9-7-24(8-10-25)13(2)26)23-12-14-5-6-15(27-3)11-16(14)18(19,20)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,23)
InChIKeyHLSVBSLFFGWKFY-UHFFFAOYSA-N
XLogP2.34
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

4-acetyl-N'-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 111493650
4-acetyl-N-ethyl-N'-[2-(4-methoxyphenyl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963025
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934849
4-acetyl-N'-[(2,5-difluorophenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111547008
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301462
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738508
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111095787
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748448
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 110963353) is 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is HLSVBSLFFGWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-4-22-17(25-9-7-24(8-10-25)13(2)26)23-12-14-5-6-15(27-3)11-16(14)18(19,20)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,23).
What are the key properties of 4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 386.42 g/mol, XLogP of 2.34, 4 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'-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110963353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).