2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

C21H28N2O4 — CID 51150219

IUPAC2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H28N2O4/c24-20(14-16-6-2-1-3-7-16)22-10-12-23(13-11-22)21(25)19-15-26-17-8-4-5-9-18(17)27-19/h4-5,8-9,16,19H,1-3,6-7,10-15H2
InChIKeyAZHLXSXKWXKQCI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.47
Rot. Bonds3

About 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 51150219) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID51150219
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H28N2O4/c24-20(14-16-6-2-1-3-7-16)22-10-12-23(13-11-22)21(25)19-15-26-17-8-4-5-9-18(17)27-19/h4-5,8-9,16,19H,1-3,6-7,10-15H2
InChIKeyAZHLXSXKWXKQCI-UHFFFAOYSA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
CID 94152742
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (CID 51150219) is 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is AZHLXSXKWXKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20(14-16-6-2-1-3-7-16)22-10-12-23(13-11-22)21(25)19-15-26-17-8-4-5-9-18(17)27-19/h4-5,8-9,16,19H,1-3,6-7,10-15H2.
What are the key properties of 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51150219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).