4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

C24H40N6O2 — CID 111188849

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H40N6O2/c1-4-25-24(26-17-20(3)29-12-8-27(5-2)9-13-29)30-14-10-28(11-15-30)18-21-6-7-22-23(16-21)32-19-31-22/h6-7,16,20H,4-5,8-15,17-19H2,1-3H3,(H,25,26)
InChIKeyYQKDEXHPWWFLLM-UHFFFAOYSA-N
MW444.62 g/mol
LogP1.52
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111188849) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111188849
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H40N6O2/c1-4-25-24(26-17-20(3)29-12-8-27(5-2)9-13-29)30-14-10-28(11-15-30)18-21-6-7-22-23(16-21)32-19-31-22/h6-7,16,20H,4-5,8-15,17-19H2,1-3H3,(H,25,26)
InChIKeyYQKDEXHPWWFLLM-UHFFFAOYSA-N
XLogP1.52
TPSA55.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.52
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-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189107
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111844642
4-benzyl-N-ethyl-N'-(2-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 110959577
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
4-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 111189104
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960866
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
CID 108522266
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111189051
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111188971
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188958
4-(1,3-benzodioxol-5-ylmethyl)-N'-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111188900

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (CID 111188849) is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CC(C)N1CCN(CC)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is YQKDEXHPWWFLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2/c1-4-25-24(26-17-20(3)29-12-8-27(5-2)9-13-29)30-14-10-28(11-15-30)18-21-6-7-22-23(16-21)32-19-31-22/h6-7,16,20H,4-5,8-15,17-19H2,1-3H3,(H,25,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 444.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111188849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).