4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C19H34IN5O4S — CID 111303544

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C19H33N5O4S.HI/c1-20-19(21-8-5-9-22-29(4,25)26)24-12-10-23(11-13-24)15-16-14-17(27-2)6-7-18(16)28-3;/h6-7,14,22H,5,8-13,15H2,1-4H3,(H,20,21);1H
InChIKeyQXOKGIUHUCUGIZ-UHFFFAOYSA-N
MW555.48 g/mol
LogP0.95
Rot. Bonds9

About 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111303544) has the molecular formula C19H34IN5O4S and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111303544
Molecular FormulaC19H34IN5O4S
Molecular Weight555.48 g/mol
Exact Mass555.14
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C19H33N5O4S.HI/c1-20-19(21-8-5-9-22-29(4,25)26)24-12-10-23(11-13-24)15-16-14-17(27-2)6-7-18(16)28-3;/h6-7,14,22H,5,8-13,15H2,1-4H3,(H,20,21);1H
InChIKeyQXOKGIUHUCUGIZ-UHFFFAOYSA-N
XLogP0.95
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
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
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111303209
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111303020

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111303544) is 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QXOKGIUHUCUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4S.HI/c1-20-19(21-8-5-9-22-29(4,25)26)24-12-10-23(11-13-24)15-16-14-17(27-2)6-7-18(16)28-3;/h6-7,14,22H,5,8-13,15H2,1-4H3,(H,20,21);1H.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.48 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).