4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide

C18H26N4O3 — CID 110963367

IUPAC4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H26N4O3/c1-3-19-18(22-10-8-21(9-11-22)14(2)23)20-12-15-13-24-16-6-4-5-7-17(16)25-15/h4-7,15H,3,8-13H2,1-2H3,(H,19,20)
InChIKeyBFBZYGGWNSTUSM-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.96
Rot. Bonds3

About 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963367) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
PubChem CID110963367
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H26N4O3/c1-3-19-18(22-10-8-21(9-11-22)14(2)23)20-12-15-13-24-16-6-4-5-7-17(16)25-15/h4-7,15H,3,8-13H2,1-2H3,(H,19,20)
InChIKeyBFBZYGGWNSTUSM-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958134
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736506
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
ethyl 4-[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163943
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010002
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
[(E)-prop-1-enyl] N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidothioate
CID 143079094
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270835
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205574
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018803
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide (CID 110963367) is 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC1COc2ccccc2O1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
The InChIKey is BFBZYGGWNSTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-19-18(22-10-8-21(9-11-22)14(2)23)20-12-15-13-24-16-6-4-5-7-17(16)25-15/h4-7,15H,3,8-13H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide has a molecular weight of 346.43 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).