[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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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887498
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121017914
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569

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).