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

C21H21ClN2O4 — CID 2294554

IUPAC1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN2O4/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)
InChIKeyLQLKAWWSWRMWJU-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.60
Rot. Bonds3

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

1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide (PubChem CID 2294554) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
PubChem CID2294554
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN2O4/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)
InChIKeyLQLKAWWSWRMWJU-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide (CID 2294554) is 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
The InChIKey is LQLKAWWSWRMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/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-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide?
1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 2294554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).