1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine

C20H25N3O3 — CID 46207731

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine
SMILES[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1
InChIKeyVGIYMYGMVXPMKV-GWDMYEQXSA-N
MW354.44 g/mol
LogP2.19
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine (PubChem CID 46207731) has the molecular formula C20H25N3O3 and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine
PubChem CID46207731
Molecular FormulaC20H25N3O3
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine
SMILES[11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1
InChIKeyVGIYMYGMVXPMKV-GWDMYEQXSA-N
XLogP2.19
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine (CID 46207731) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine is [11CH3]OCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine?
The InChIKey is VGIYMYGMVXPMKV-GWDMYEQXSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine has a molecular weight of 354.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 46207731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).