1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine

C19H23N3O2 — CID 118911250

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-14-4-3-5-19(20-14)22-10-8-21(9-11-22)15(2)16-6-7-17-18(12-16)24-13-23-17/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyBOXYTSSPPMZXRF-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.00
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine

1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine (PubChem CID 118911250) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine
PubChem CID118911250
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H23N3O2/c1-14-4-3-5-19(20-14)22-10-8-21(9-11-22)15(2)16-6-7-17-18(12-16)24-13-23-17/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeyBOXYTSSPPMZXRF-UHFFFAOYSA-N
XLogP3.00
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine (CID 118911250) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine is Cc1cccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine?
The InChIKey is BOXYTSSPPMZXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-4-3-5-19(20-14)22-10-8-21(9-11-22)15(2)16-6-7-17-18(12-16)24-13-23-17/h3-7,12,15H,8-11,13H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine has a molecular weight of 325.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(6-methyl-2-pyridinyl)piperazine is sourced from PubChem (CID 118911250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).