1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol

C24H30N2O4 — CID 162439548

IUPAC1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOCC1CC(O)CCN1Cc1ccc(CNc2ccc(C3=COCCO3)cc2)cc1
InChIInChI=1S/C24H30N2O4/c27-16-22-13-23(28)9-10-26(22)15-19-3-1-18(2-4-19)14-25-21-7-5-20(6-8-21)24-17-29-11-12-30-24/h1-8,17,22-23,25,27-28H,9-16H2
InChIKeyJIUVZTIXBULEHH-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.96
Rot. Bonds7

About 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol

1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 162439548) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID162439548
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOCC1CC(O)CCN1Cc1ccc(CNc2ccc(C3=COCCO3)cc2)cc1
InChIInChI=1S/C24H30N2O4/c27-16-22-13-23(28)9-10-26(22)15-19-3-1-18(2-4-19)14-25-21-7-5-20(6-8-21)24-17-29-11-12-30-24/h1-8,17,22-23,25,27-28H,9-16H2
InChIKeyJIUVZTIXBULEHH-UHFFFAOYSA-N
XLogP2.96
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol (CID 162439548) is 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol is OCC1CC(O)CCN1Cc1ccc(CNc2ccc(C3=COCCO3)cc2)cc1.
What is the InChIKey of 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is JIUVZTIXBULEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-16-22-13-23(28)9-10-26(22)15-19-3-1-18(2-4-19)14-25-21-7-5-20(6-8-21)24-17-29-11-12-30-24/h1-8,17,22-23,25,27-28H,9-16H2.
What are the key properties of 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 410.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(2,3-dihydro-1,4-dioxin-5-yl)anilino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 162439548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).