(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

C21H22N2O4 — CID 42371911

IUPAC(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C(=O)CN(C(=O)[C@H]2COc3ccccc3O2)C[C@H]1C
InChIInChI=1S/C21H22N2O4/c1-14-7-3-4-8-16(14)23-15(2)11-22(12-20(23)24)21(25)19-13-26-17-9-5-6-10-18(17)27-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19-/m1/s1
InChIKeyMMDJEUIWDXWQAQ-DNVCBOLYSA-N
MW366.42 g/mol
LogP2.40
Rot. Bonds2

About (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one (PubChem CID 42371911) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
PubChem CID42371911
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C(=O)CN(C(=O)[C@H]2COc3ccccc3O2)C[C@H]1C
InChIInChI=1S/C21H22N2O4/c1-14-7-3-4-8-16(14)23-15(2)11-22(12-20(23)24)21(25)19-13-26-17-9-5-6-10-18(17)27-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19-/m1/s1
InChIKeyMMDJEUIWDXWQAQ-DNVCBOLYSA-N
XLogP2.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one with MolForge

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Related Compounds

(6S)-4-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
CID 42461213
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123709048
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 47163096
2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
CID 45038204
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one (CID 42371911) is (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1C(=O)CN(C(=O)[C@H]2COc3ccccc3O2)C[C@H]1C.
What is the InChIKey of (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is MMDJEUIWDXWQAQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-7-3-4-8-16(14)23-15(2)11-22(12-20(23)24)21(25)19-13-26-17-9-5-6-10-18(17)27-19/h3-10,15,19H,11-13H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one?
(6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-6-methyl-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 42371911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).