6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine

C20H20N4O3 — CID 139348458

IUPAC6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OC(CN)CO3)ccc1Nc1cccnc1
InChIInChI=1S/C20H20N4O3/c1-25-20-17(23-13-4-3-9-22-11-13)8-7-16(24-20)15-5-2-6-18-19(15)27-14(10-21)12-26-18/h2-9,11,14,23H,10,12,21H2,1H3
InChIKeyUQXHKSQXEMOFFC-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.99
Rot. Bonds5

About 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine

6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine (PubChem CID 139348458) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine.

Molecular Properties

Compound Name6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine
PubChem CID139348458
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OC(CN)CO3)ccc1Nc1cccnc1
InChIInChI=1S/C20H20N4O3/c1-25-20-17(23-13-4-3-9-22-11-13)8-7-16(24-20)15-5-2-6-18-19(15)27-14(10-21)12-26-18/h2-9,11,14,23H,10,12,21H2,1H3
InChIKeyUQXHKSQXEMOFFC-UHFFFAOYSA-N
XLogP2.99
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine?
The IUPAC name of 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine (CID 139348458) is 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine.
What is the SMILES notation for 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine?
The canonical SMILES for 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine is COc1nc(-c2cccc3c2OC(CN)CO3)ccc1Nc1cccnc1.
What is the InChIKey of 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine?
The InChIKey is UQXHKSQXEMOFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-25-20-17(23-13-4-3-9-22-11-13)8-7-16(24-20)15-5-2-6-18-19(15)27-14(10-21)12-26-18/h2-9,11,14,23H,10,12,21H2,1H3.
What are the key properties of 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine?
6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine has a molecular weight of 364.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methoxy-N-pyridin-3-ylpyridin-3-amine is sourced from PubChem (CID 139348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).