4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

C20H36IN5O2S — CID 110960554

IUPAC4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H35N5O2S.HI/c1-4-21-20(22-12-9-13-25(5-2)28(3,26)27)24-16-14-23(15-17-24)18-19-10-7-6-8-11-19;/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,21,22);1H
InChIKeyAVAFVJSQXALNKM-UHFFFAOYSA-N
MW537.51 g/mol
LogP2.06
Rot. Bonds9

About 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110960554) has the molecular formula C20H36IN5O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110960554
Molecular FormulaC20H36IN5O2S
Molecular Weight537.51 g/mol
Exact Mass537.16
IUPAC Name4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H35N5O2S.HI/c1-4-21-20(22-12-9-13-25(5-2)28(3,26)27)24-16-14-23(15-17-24)18-19-10-7-6-8-11-19;/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,21,22);1H
InChIKeyAVAFVJSQXALNKM-UHFFFAOYSA-N
XLogP2.06
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959708
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110987534
4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220173
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110960292
4-benzyl-N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959650

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide (CID 110960554) is 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AVAFVJSQXALNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S.HI/c1-4-21-20(22-12-9-13-25(5-2)28(3,26)27)24-16-14-23(15-17-24)18-19-10-7-6-8-11-19;/h6-8,10-11H,4-5,9,12-18H2,1-3H3,(H,21,22);1H.
What are the key properties of 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).