N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide

C21H21BrClN3O4 — CID 24674661

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H21BrClN3O4/c22-16-11-18-19(30-10-9-29-18)12-17(16)24-20(27)13-25-5-7-26(8-6-25)21(28)14-1-3-15(23)4-2-14/h1-4,11-12H,5-10,13H2,(H,24,27)
InChIKeyGHHYOTACTQFJKI-UHFFFAOYSA-N
MW494.77 g/mol
LogP3.27
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide (PubChem CID 24674661) has the molecular formula C21H21BrClN3O4 and a molecular weight of 494.77 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide
PubChem CID24674661
Molecular FormulaC21H21BrClN3O4
Molecular Weight494.77 g/mol
Exact Mass493.04
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H21BrClN3O4/c22-16-11-18-19(30-10-9-29-18)12-17(16)24-20(27)13-25-5-7-26(8-6-25)21(28)14-1-3-15(23)4-2-14/h1-4,11-12H,5-10,13H2,(H,24,27)
InChIKeyGHHYOTACTQFJKI-UHFFFAOYSA-N
XLogP3.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide (CID 24674661) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is GHHYOTACTQFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O4/c22-16-11-18-19(30-10-9-29-18)12-17(16)24-20(27)13-25-5-7-26(8-6-25)21(28)14-1-3-15(23)4-2-14/h1-4,11-12H,5-10,13H2,(H,24,27).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 494.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24674661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).