4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide

C21H23BrN4O4 — CID 55696118

IUPAC4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2cc3c(cc2Br)OCCO3)CC1)Nc1ccccc1
InChIInChI=1S/C21H23BrN4O4/c22-16-12-18-19(30-11-10-29-18)13-17(16)24-21(28)26-8-6-25(7-9-26)14-20(27)23-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,23,27)(H,24,28)
InChIKeyQNMDGELHNGBWLS-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.01
Rot. Bonds4

About 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide

4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide (PubChem CID 55696118) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide
PubChem CID55696118
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2cc3c(cc2Br)OCCO3)CC1)Nc1ccccc1
InChIInChI=1S/C21H23BrN4O4/c22-16-12-18-19(30-11-10-29-18)13-17(16)24-21(28)26-8-6-25(7-9-26)14-20(27)23-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,23,27)(H,24,28)
InChIKeyQNMDGELHNGBWLS-UHFFFAOYSA-N
XLogP3.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24564936
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
4-[2-(2-chloroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17447421
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36920208
2-[13-(2-anilino-2-oxoethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-N-phenylacetamide
CID 649229
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 24564858
N-(2-bromophenyl)-4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86986351
4-(2-anilino-2-oxoethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 31065316
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 34432781
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide (CID 55696118) is 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2cc3c(cc2Br)OCCO3)CC1)Nc1ccccc1.
What is the InChIKey of 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide?
The InChIKey is QNMDGELHNGBWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c22-16-12-18-19(30-11-10-29-18)13-17(16)24-21(28)26-8-6-25(7-9-26)14-20(27)23-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,23,27)(H,24,28).
What are the key properties of 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide?
4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-2-oxoethyl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-carboxamide is sourced from PubChem (CID 55696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).