4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

C19H25ClN2O4 — CID 70747862

IUPAC4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C(C)C1=O
InChIInChI=1S/C19H25ClN2O4/c1-12(2)11-21-4-5-22(13(3)19(21)24)18(23)9-14-8-16-17(10-15(14)20)26-7-6-25-16/h8,10,12-13H,4-7,9,11H2,1-3H3
InChIKeyGZYUZFHYENWGEL-UHFFFAOYSA-N
MW380.87 g/mol
LogP2.37
Rot. Bonds4

About 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (PubChem CID 70747862) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
PubChem CID70747862
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C(C)C1=O
InChIInChI=1S/C19H25ClN2O4/c1-12(2)11-21-4-5-22(13(3)19(21)24)18(23)9-14-8-16-17(10-15(14)20)26-7-6-25-16/h8,10,12-13H,4-7,9,11H2,1-3H3
InChIKeyGZYUZFHYENWGEL-UHFFFAOYSA-N
XLogP2.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one (CID 70747862) is 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is CC(C)CN1CCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C(C)C1=O.
What is the InChIKey of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is GZYUZFHYENWGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-12(2)11-21-4-5-22(13(3)19(21)24)18(23)9-14-8-16-17(10-15(14)20)26-7-6-25-16/h8,10,12-13H,4-7,9,11H2,1-3H3.
What are the key properties of 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one?
4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 380.87 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 70747862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).