N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine

C23H28N2O4 — CID 10548781

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine
SMILESc1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCCO4)CC1)O2
InChIInChI=1S/C23H28N2O4/c1-2-6-21-20(5-1)28-16-18(29-21)15-24-14-17-8-10-25(11-9-17)19-4-3-7-22-23(19)27-13-12-26-22/h1-7,17-18,24H,8-16H2
InChIKeyOGFDOBGWVXITBG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.10
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine (PubChem CID 10548781) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine
PubChem CID10548781
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine
SMILESc1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCCO4)CC1)O2
InChIInChI=1S/C23H28N2O4/c1-2-6-21-20(5-1)28-16-18(29-21)15-24-14-17-8-10-25(11-9-17)19-4-3-7-22-23(19)27-13-12-26-22/h1-7,17-18,24H,8-16H2
InChIKeyOGFDOBGWVXITBG-UHFFFAOYSA-N
XLogP3.10
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine (CID 10548781) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine is c1ccc2c(c1)OCC(CNCC1CCN(c3cccc4c3OCCO4)CC1)O2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine?
The InChIKey is OGFDOBGWVXITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-6-21-20(5-1)28-16-18(29-21)15-24-14-17-8-10-25(11-9-17)19-4-3-7-22-23(19)27-13-12-26-22/h1-7,17-18,24H,8-16H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine has a molecular weight of 396.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 10548781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).