[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C20H19BrN2O4 — CID 43010611

IUPAC[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C20H19BrN2O4/c21-15-7-5-14(6-8-15)19(24)22-9-11-23(12-10-22)20(25)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2
InChIKeyWBVNQRZKTVNBLS-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.57
Rot. Bonds2

About [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 43010611) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID43010611
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C20H19BrN2O4/c21-15-7-5-14(6-8-15)19(24)22-9-11-23(12-10-22)20(25)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2
InChIKeyWBVNQRZKTVNBLS-UHFFFAOYSA-N
XLogP2.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
[(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
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone
CID 42906983
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 43010611) is [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(c1ccc(Br)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is WBVNQRZKTVNBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-7-5-14(6-8-15)19(24)22-9-11-23(12-10-22)20(25)18-13-26-16-3-1-2-4-17(16)27-18/h1-8,18H,9-13H2.
What are the key properties of [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 431.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 43010611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).