[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol

C21H20N2O4 — CID 139348403

IUPAC[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CO)cc1
InChIInChI=1S/C21H20N2O4/c1-25-21-18(22-15-7-5-14(13-24)6-8-15)10-9-17(23-21)16-3-2-4-19-20(16)27-12-11-26-19/h2-10,22,24H,11-13H2,1H3
InChIKeyWQRSVEZJMKXCRV-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.76
Rot. Bonds5

About [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol

[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol (PubChem CID 139348403) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol
PubChem CID139348403
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CO)cc1
InChIInChI=1S/C21H20N2O4/c1-25-21-18(22-15-7-5-14(13-24)6-8-15)10-9-17(23-21)16-3-2-4-19-20(16)27-12-11-26-19/h2-10,22,24H,11-13H2,1H3
InChIKeyWQRSVEZJMKXCRV-UHFFFAOYSA-N
XLogP3.76
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol?
The IUPAC name of [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol (CID 139348403) is [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol.
What is the SMILES notation for [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol?
The canonical SMILES for [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CO)cc1.
What is the InChIKey of [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol?
The InChIKey is WQRSVEZJMKXCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-21-18(22-15-7-5-14(13-24)6-8-15)10-9-17(23-21)16-3-2-4-19-20(16)27-12-11-26-19/h2-10,22,24H,11-13H2,1H3.
What are the key properties of [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol?
[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol has a molecular weight of 364.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methanol is sourced from PubChem (CID 139348403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).