N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide

C22H26N6O2 — CID 56971264

IUPACN'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIInChI=1S/C22H26N6O2/c23-16-26-22(19-4-1-2-7-24-19)25-8-3-9-27-10-12-28(13-11-27)15-18-5-6-20-21(14-18)30-17-29-20/h1-2,4-7,14H,3,8-13,15,17H2,(H,25,26)
InChIKeyWKZQUDQDAFOJQQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.84
Rot. Bonds7

About N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide

N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (PubChem CID 56971264) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
PubChem CID56971264
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIInChI=1S/C22H26N6O2/c23-16-26-22(19-4-1-2-7-24-19)25-8-3-9-27-10-12-28(13-11-27)15-18-5-6-20-21(14-18)30-17-29-20/h1-2,4-7,14H,3,8-13,15,17H2,(H,25,26)
InChIKeyWKZQUDQDAFOJQQ-UHFFFAOYSA-N
XLogP1.84
TPSA86.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The IUPAC name of N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide (CID 56971264) is N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide.
What is the SMILES notation for N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The canonical SMILES for N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is N#CN/C(=N\CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1.
What is the InChIKey of N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
The InChIKey is WKZQUDQDAFOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c23-16-26-22(19-4-1-2-7-24-19)25-8-3-9-27-10-12-28(13-11-27)15-18-5-6-20-21(14-18)30-17-29-20/h1-2,4-7,14H,3,8-13,15,17H2,(H,25,26).
What are the key properties of N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide?
N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide has a molecular weight of 406.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-N-cyanopyridine-2-carboximidamide is sourced from PubChem (CID 56971264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).