[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone

C18H24N2O4 — CID 94152742

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H24N2O4/c21-18(17-13-23-15-3-1-2-4-16(15)24-17)20-8-6-19(7-9-20)11-14-5-10-22-12-14/h1-4,14,17H,5-13H2/t14-,17-/m0/s1
InChIKeyUXHCWVAYFZZEMP-YOEHRIQHSA-N
MW332.40 g/mol
LogP1.01
Rot. Bonds3

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

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 94152742) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
PubChem CID94152742
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@@H]2CCOC2)CC1
InChIInChI=1S/C18H24N2O4/c21-18(17-13-23-15-3-1-2-4-16(15)24-17)20-8-6-19(7-9-20)11-14-5-10-22-12-14/h1-4,14,17H,5-13H2/t14-,17-/m0/s1
InChIKeyUXHCWVAYFZZEMP-YOEHRIQHSA-N
XLogP1.01
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone (CID 94152742) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CCN(C[C@@H]2CCOC2)CC1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is UXHCWVAYFZZEMP-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-18(17-13-23-15-3-1-2-4-16(15)24-17)20-8-6-19(7-9-20)11-14-5-10-22-12-14/h1-4,14,17H,5-13H2/t14-,17-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 94152742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).