[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone

C21H21NO4 — CID 18164983

IUPAC[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H21NO4/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-25-17-8-4-5-9-18(17)26-19/h1-9,16,19H,10-14H2
InChIKeyDFMFWWXBBOAALY-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.95
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone

[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone (PubChem CID 18164983) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
PubChem CID18164983
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H21NO4/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-25-17-8-4-5-9-18(17)26-19/h1-9,16,19H,10-14H2
InChIKeyDFMFWWXBBOAALY-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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-(methylamino)piperidin-1-yl]methanone
CID 93326736
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
tert-butyl N-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-N-methylcarbamate
CID 66570154
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone (CID 18164983) is [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone?
The InChIKey is DFMFWWXBBOAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-20(15-6-2-1-3-7-15)16-10-12-22(13-11-16)21(24)19-14-25-17-8-4-5-9-18(17)26-19/h1-9,16,19H,10-14H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone?
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone has a molecular weight of 351.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 18164983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).