1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine

C14H17N3O2 — CID 3530598

IUPAC1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
SMILES[C-]#[N+]CCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17N3O2/c1-15-4-5-16-6-8-17(9-7-16)12-2-3-13-14(10-12)19-11-18-13/h2-3,10H,4-9,11H2
InChIKeyWDIUXDWRIBPMQA-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.46
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine

1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine (PubChem CID 3530598) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
PubChem CID3530598
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
SMILES[C-]#[N+]CCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17N3O2/c1-15-4-5-16-6-8-17(9-7-16)12-2-3-13-14(10-12)19-11-18-13/h2-3,10H,4-9,11H2
InChIKeyWDIUXDWRIBPMQA-UHFFFAOYSA-N
XLogP1.46
TPSA29.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine (CID 3530598) is 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine is [C-]#[N+]CCN1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine?
The InChIKey is WDIUXDWRIBPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-15-4-5-16-6-8-17(9-7-16)12-2-3-13-14(10-12)19-11-18-13/h2-3,10H,4-9,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine?
1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine has a molecular weight of 259.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine is sourced from PubChem (CID 3530598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).