4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

C22H28IN5O3S — CID 111493597

IUPAC4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H27N5O3S.HI/c1-18(28)25-12-14-26(15-13-25)22(23-11-16-31-21-5-3-2-4-6-21)24-17-19-7-9-20(10-8-19)27(29)30;/h2-10H,11-17H2,1H3,(H,23,24);1H
InChIKeySJUPYBTUQFVKOA-UHFFFAOYSA-N
MW569.47 g/mol
LogP3.61
Rot. Bonds7

About 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111493597) has the molecular formula C22H28IN5O3S and a molecular weight of 569.47 g/mol. Its IUPAC name is 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111493597
Molecular FormulaC22H28IN5O3S
Molecular Weight569.47 g/mol
Exact Mass569.10
IUPAC Name4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H27N5O3S.HI/c1-18(28)25-12-14-26(15-13-25)22(23-11-16-31-21-5-3-2-4-6-21)24-17-19-7-9-20(10-8-19)27(29)30;/h2-10H,11-17H2,1H3,(H,23,24);1H
InChIKeySJUPYBTUQFVKOA-UHFFFAOYSA-N
XLogP3.61
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979676
4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111186318
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495363

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111493597) is 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is CC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCSc2ccccc2)CC1.I.
What is the InChIKey of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SJUPYBTUQFVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.HI/c1-18(28)25-12-14-26(15-13-25)22(23-11-16-31-21-5-3-2-4-6-21)24-17-19-7-9-20(10-8-19)27(29)30;/h2-10H,11-17H2,1H3,(H,23,24);1H.
What are the key properties of 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 569.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).