[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C19H20BrN3O3 — CID 133321878

IUPAC[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCC(Nc2cncc(Br)c2)CC1
InChIInChI=1S/C19H20BrN3O3/c20-13-9-15(11-21-10-13)22-14-5-7-23(8-6-14)19(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-4,9-11,14,18,22H,5-8,12H2
InChIKeyGHIJVKSABPTSAH-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.09
Rot. Bonds3

About [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 133321878) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID133321878
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCC(Nc2cncc(Br)c2)CC1
InChIInChI=1S/C19H20BrN3O3/c20-13-9-15(11-21-10-13)22-14-5-7-23(8-6-14)19(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-4,9-11,14,18,22H,5-8,12H2
InChIKeyGHIJVKSABPTSAH-UHFFFAOYSA-N
XLogP3.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 133321878) is [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCC(Nc2cncc(Br)c2)CC1.
What is the InChIKey of [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is GHIJVKSABPTSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c20-13-9-15(11-21-10-13)22-14-5-7-23(8-6-14)19(24)18-12-25-16-3-1-2-4-17(16)26-18/h1-4,9-11,14,18,22H,5-8,12H2.
What are the key properties of [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 418.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 133321878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).