1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide

C21H21BrN2O4 — CID 1316338

IUPAC1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H21BrN2O4/c22-16-3-1-15(2-4-16)21(26)24-9-7-14(8-10-24)20(25)23-17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13-14H,7-12H2,(H,23,25)
InChIKeyWDBUPHWDBDSCQQ-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.71
Rot. Bonds3

About 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide

1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide (PubChem CID 1316338) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
PubChem CID1316338
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H21BrN2O4/c22-16-3-1-15(2-4-16)21(26)24-9-7-14(8-10-24)20(25)23-17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13-14H,7-12H2,(H,23,25)
InChIKeyWDBUPHWDBDSCQQ-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide (CID 1316338) is 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The InChIKey is WDBUPHWDBDSCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c22-16-3-1-15(2-4-16)21(26)24-9-7-14(8-10-24)20(25)23-17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13-14H,7-12H2,(H,23,25).
What are the key properties of 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 1316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).