2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C24H26N2O4 — CID 166631703

IUPAC2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO
InChIInChI=1S/C24H26N2O4/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-25-10-11-27)24(26-21)28-2/h3-9,14,25,27H,10-13,15H2,1-2H3
InChIKeyJDBUMVVEIURCQC-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.59
Rot. Bonds7

About 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 166631703) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
PubChem CID166631703
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO
InChIInChI=1S/C24H26N2O4/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-25-10-11-27)24(26-21)28-2/h3-9,14,25,27H,10-13,15H2,1-2H3
InChIKeyJDBUMVVEIURCQC-UHFFFAOYSA-N
XLogP3.59
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 166631703) is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The InChIKey is JDBUMVVEIURCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-25-10-11-27)24(26-21)28-2/h3-9,14,25,27H,10-13,15H2,1-2H3.
What are the key properties of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 406.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 166631703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).