N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

C21H27N5O3 — CID 111219399

IUPACN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-2-22-21(26-12-10-25(11-13-26)20-5-3-4-8-23-20)24-9-14-27-17-6-7-18-19(15-17)29-16-28-18/h3-8,15H,2,9-14,16H2,1H3,(H,22,24)
InChIKeyNAKWNAMPMUTZQR-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.98
Rot. Bonds6

About N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219399) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219399
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-2-22-21(26-12-10-25(11-13-26)20-5-3-4-8-23-20)24-9-14-27-17-6-7-18-19(15-17)29-16-28-18/h3-8,15H,2,9-14,16H2,1H3,(H,22,24)
InChIKeyNAKWNAMPMUTZQR-UHFFFAOYSA-N
XLogP1.98
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
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'}

Analyze N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N'-(4-ethoxybutyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219436
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219243
N-ethyl-N'-[2-(N-methylanilino)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219236
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219399) is N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCOc1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is NAKWNAMPMUTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-2-22-21(26-12-10-25(11-13-26)20-5-3-4-8-23-20)24-9-14-27-17-6-7-18-19(15-17)29-16-28-18/h3-8,15H,2,9-14,16H2,1H3,(H,22,24).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 397.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).