4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

C17H26N4O3S — CID 110963257

IUPAC4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H26N4O3S/c1-4-18-17(21-11-9-20(10-12-21)14(2)22)19-13-15-5-7-16(8-6-15)25(3,23)24/h5-8H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyYLTIRLYOYRGAMG-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.72
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 110963257) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID110963257
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C17H26N4O3S/c1-4-18-17(21-11-9-20(10-12-21)14(2)22)19-13-15-5-7-16(8-6-15)25(3,23)24/h5-8H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyYLTIRLYOYRGAMG-UHFFFAOYSA-N
XLogP0.72
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743975
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 111264121
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110963462
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
1-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110963493

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide (CID 110963257) is 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is YLTIRLYOYRGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-4-18-17(21-11-9-20(10-12-21)14(2)22)19-13-15-5-7-16(8-6-15)25(3,23)24/h5-8H,4,9-13H2,1-3H3,(H,18,19).
What are the key properties of 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 366.49 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110963257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).