5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine

C25H26N2O3 — CID 146419494

IUPAC5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
SMILESCc1ccc(Oc2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1
InChIInChI=1S/C25H26N2O3/c1-18-4-8-22(16-26-18)30-21-9-5-19(6-10-21)17-27-12-2-3-23(27)20-7-11-24-25(15-20)29-14-13-28-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3
InChIKeyXMHYATHOBOXQLR-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.29
Rot. Bonds5

About 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine

5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine (PubChem CID 146419494) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine.

Molecular Properties

Compound Name5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
PubChem CID146419494
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
SMILESCc1ccc(Oc2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1
InChIInChI=1S/C25H26N2O3/c1-18-4-8-22(16-26-18)30-21-9-5-19(6-10-21)17-27-12-2-3-23(27)20-7-11-24-25(15-20)29-14-13-28-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3
InChIKeyXMHYATHOBOXQLR-UHFFFAOYSA-N
XLogP5.29
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine?
The IUPAC name of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine (CID 146419494) is 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine.
What is the SMILES notation for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine?
The canonical SMILES for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine is Cc1ccc(Oc2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1.
What is the InChIKey of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine?
The InChIKey is XMHYATHOBOXQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-4-8-22(16-26-18)30-21-9-5-19(6-10-21)17-27-12-2-3-23(27)20-7-11-24-25(15-20)29-14-13-28-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3.
What are the key properties of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine?
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine has a molecular weight of 402.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine is sourced from PubChem (CID 146419494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).