ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

C21H23N3O5 — CID 67447352

IUPACethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H23N3O5/c1-2-27-21(26)15-6-5-9-22-19(15)23-10-12-24(13-11-23)20(25)18-14-28-16-7-3-4-8-17(16)29-18/h3-9,18H,2,10-14H2,1H3
InChIKeyKKXSYKFMHGDLOW-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67447352) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67447352
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H23N3O5/c1-2-27-21(26)15-6-5-9-22-19(15)23-10-12-24(13-11-23)20(25)18-14-28-16-7-3-4-8-17(16)29-18/h3-9,18H,2,10-14H2,1H3
InChIKeyKKXSYKFMHGDLOW-UHFFFAOYSA-N
XLogP1.75
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123674774
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
ethyl 2-(4-anilinopiperidin-1-yl)pyridine-3-carboxylate
CID 133468930
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate (CID 67447352) is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is KKXSYKFMHGDLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-27-21(26)15-6-5-9-22-19(15)23-10-12-24(13-11-23)20(25)18-14-28-16-7-3-4-8-17(16)29-18/h3-9,18H,2,10-14H2,1H3.
What are the key properties of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67447352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).