[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C19H20N2O3 — CID 755163

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(18-14-23-16-8-4-5-9-17(16)24-18)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyILKGRLVPUYAVOW-SFHVURJKSA-N
MW324.38 g/mol
LogP2.18
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 755163) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID755163
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(18-14-23-16-8-4-5-9-17(16)24-18)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyILKGRLVPUYAVOW-SFHVURJKSA-N
XLogP2.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(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-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506732
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 755163) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ILKGRLVPUYAVOW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(18-14-23-16-8-4-5-9-17(16)24-18)21-12-10-20(11-13-21)15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 324.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 755163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).