4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide

C18H30N4O4S — CID 111303297

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H30N4O4S/c1-19-18(20-7-12-27(4,23)24)22-10-8-21(9-11-22)14-15-13-16(25-2)5-6-17(15)26-3/h5-6,13H,7-12,14H2,1-4H3,(H,19,20)
InChIKeyVEJYYQWDGAXPAA-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.44
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide (PubChem CID 111303297) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
PubChem CID111303297
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H30N4O4S/c1-19-18(20-7-12-27(4,23)24)22-10-8-21(9-11-22)14-15-13-16(25-2)5-6-17(15)26-3/h5-6,13H,7-12,14H2,1-4H3,(H,19,20)
InChIKeyVEJYYQWDGAXPAA-UHFFFAOYSA-N
XLogP0.44
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303544
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111303209
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111303101
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111303020
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111514878

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide (CID 111303297) is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide is C/N=C(\NCCS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
The InChIKey is VEJYYQWDGAXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-19-18(20-7-12-27(4,23)24)22-10-8-21(9-11-22)14-15-13-16(25-2)5-6-17(15)26-3/h5-6,13H,7-12,14H2,1-4H3,(H,19,20).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide has a molecular weight of 398.53 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111303297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).