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

C25H28N2O4 — CID 166636077

IUPAC3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCCO
InChIInChI=1S/C25H28N2O4/c1-17-20(18-8-10-23-24(15-18)31-14-13-30-23)5-3-6-21(17)22-9-7-19(25(27-22)29-2)16-26-11-4-12-28/h3,5-10,15,26,28H,4,11-14,16H2,1-2H3
InChIKeyYVZLFSVLDUWVMP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.98
Rot. Bonds8

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

3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol (PubChem CID 166636077) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol
PubChem CID166636077
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCCO
InChIInChI=1S/C25H28N2O4/c1-17-20(18-8-10-23-24(15-18)31-14-13-30-23)5-3-6-21(17)22-9-7-19(25(27-22)29-2)16-26-11-4-12-28/h3,5-10,15,26,28H,4,11-14,16H2,1-2H3
InChIKeyYVZLFSVLDUWVMP-UHFFFAOYSA-N
XLogP3.98
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol with MolForge

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Related Compounds

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CID 3280
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RAS inhibitor Abd-7
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CID 25191762
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CID 25191900
PD-1/PD-L1-IN-9
CID 155925913
3-(4-Ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline
CID 767411
(6aR,12bS)-3-Methoxy-5,6,6a,7,8,12b-hexahydro-4,6-diaza-benzo[c]phenanthrene-10,11-diol
CID 44276552
2-[[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135971368
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CID 135971369

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol (CID 166636077) is 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol is COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCCO.
What is the InChIKey of 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol?
The InChIKey is YVZLFSVLDUWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-20(18-8-10-23-24(15-18)31-14-13-30-23)5-3-6-21(17)22-9-7-19(25(27-22)29-2)16-26-11-4-12-28/h3,5-10,15,26,28H,4,11-14,16H2,1-2H3.
What are the key properties of 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol?
3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol has a molecular weight of 420.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]propan-1-ol is sourced from PubChem (CID 166636077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).