1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione

C26H29N3O5 — CID 154849569

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O5/c30-24(23-18-33-21-8-4-5-9-22(21)34-23)28-14-16-29(17-15-28)26(32)25(31)27-12-10-20(11-13-27)19-6-2-1-3-7-19/h1-9,20,23H,10-18H2
InChIKeyWNYRPFPAIRFXEJ-UHFFFAOYSA-N
MW463.53 g/mol
LogP1.90
Rot. Bonds2

About 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 154849569) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
PubChem CID154849569
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O5/c30-24(23-18-33-21-8-4-5-9-22(21)34-23)28-14-16-29(17-15-28)26(32)25(31)27-12-10-20(11-13-27)19-6-2-1-3-7-19/h1-9,20,23H,10-18H2
InChIKeyWNYRPFPAIRFXEJ-UHFFFAOYSA-N
XLogP1.90
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-benzylpyrrolidin-1-yl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 154849568
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983
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-phenylethanone
CID 166185312
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-(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-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione (CID 154849569) is 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is WNYRPFPAIRFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c30-24(23-18-33-21-8-4-5-9-22(21)34-23)28-14-16-29(17-15-28)26(32)25(31)27-12-10-20(11-13-27)19-6-2-1-3-7-19/h1-9,20,23H,10-18H2.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione?
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 463.53 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 154849569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).