2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C23H24N2O4 — CID 166629886

IUPAC2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCO4)c2C)ccc1CNCCO
InChIInChI=1S/C23H24N2O4/c1-15-18(16-7-9-21-22(12-16)29-14-28-21)4-3-5-19(15)20-8-6-17(13-24-10-11-26)23(25-20)27-2/h3-9,12,24,26H,10-11,13-14H2,1-2H3
InChIKeyZKSHQHPQAFZNNB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.54
Rot. Bonds7

About 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 166629886) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
PubChem CID166629886
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCO4)c2C)ccc1CNCCO
InChIInChI=1S/C23H24N2O4/c1-15-18(16-7-9-21-22(12-16)29-14-28-21)4-3-5-19(15)20-8-6-17(13-24-10-11-26)23(25-20)27-2/h3-9,12,24,26H,10-11,13-14H2,1-2H3
InChIKeyZKSHQHPQAFZNNB-UHFFFAOYSA-N
XLogP3.54
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.54
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-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 166629886) is 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(-c2cccc(-c3ccc4c(c3)OCO4)c2C)ccc1CNCCO.
What is the InChIKey of 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
The InChIKey is ZKSHQHPQAFZNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-18(16-7-9-21-22(12-16)29-14-28-21)4-3-5-19(15)20-8-6-17(13-24-10-11-26)23(25-20)27-2/h3-9,12,24,26H,10-11,13-14H2,1-2H3.
What are the key properties of 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?
2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 392.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(1,3-benzodioxol-5-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 166629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).