4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C17H25IN4O4 — CID 119115774

IUPAC4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H24N4O4.HI/c1-13(22)20-6-8-21(9-7-20)17(18-2)19-5-10-23-14-3-4-15-16(11-14)25-12-24-15;/h3-4,11H,5-10,12H2,1-2H3,(H,18,19);1H
InChIKeyQAFOTVQVTMQMPR-UHFFFAOYSA-N
MW476.32 g/mol
LogP1.15
Rot. Bonds4

About 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119115774) has the molecular formula C17H25IN4O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119115774
Molecular FormulaC17H25IN4O4
Molecular Weight476.32 g/mol
Exact Mass476.09
IUPAC Name4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H24N4O4.HI/c1-13(22)20-6-8-21(9-7-20)17(18-2)19-5-10-23-14-3-4-15-16(11-14)25-12-24-15;/h3-4,11H,5-10,12H2,1-2H3,(H,18,19);1H
InChIKeyQAFOTVQVTMQMPR-UHFFFAOYSA-N
XLogP1.15
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 51.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 119115774) is 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOc1ccc2c(c1)OCO2)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QAFOTVQVTMQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4.HI/c1-13(22)20-6-8-21(9-7-20)17(18-2)19-5-10-23-14-3-4-15-16(11-14)25-12-24-15;/h3-4,11H,5-10,12H2,1-2H3,(H,18,19);1H.
What are the key properties of 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119115774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).