3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol

C22H28N2O4 — CID 10572092

IUPAC3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCOc1ccccc1N1CCC(CNCC2COc3cccc(O)c3O2)CC1
InChIInChI=1S/C22H28N2O4/c1-26-20-7-3-2-5-18(20)24-11-9-16(10-12-24)13-23-14-17-15-27-21-8-4-6-19(25)22(21)28-17/h2-8,16-17,23,25H,9-15H2,1H3
InChIKeyCHBUDRVHEPFQKH-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.05
Rot. Bonds6

About 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol

3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 10572092) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID10572092
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCOc1ccccc1N1CCC(CNCC2COc3cccc(O)c3O2)CC1
InChIInChI=1S/C22H28N2O4/c1-26-20-7-3-2-5-18(20)24-11-9-16(10-12-24)13-23-14-17-15-27-21-8-4-6-19(25)22(21)28-17/h2-8,16-17,23,25H,9-15H2,1H3
InChIKeyCHBUDRVHEPFQKH-UHFFFAOYSA-N
XLogP3.05
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 10572092) is 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is COc1ccccc1N1CCC(CNCC2COc3cccc(O)c3O2)CC1.
What is the InChIKey of 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is CHBUDRVHEPFQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-20-7-3-2-5-18(20)24-11-9-16(10-12-24)13-23-14-17-15-27-21-8-4-6-19(25)22(21)28-17/h2-8,16-17,23,25H,9-15H2,1H3.
What are the key properties of 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 384.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methoxyphenyl)piperidin-4-yl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 10572092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).