[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C20H27ClN2O6 — CID 22662737

IUPAC[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCOC(=O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C20H27ClN2O6/c1-2-26-16(24)5-8-23-6-3-13(4-7-23)12-29-20(25)14-11-15(21)17(22)19-18(14)27-9-10-28-19/h11,13H,2-10,12,22H2,1H3
InChIKeyPAJUXTKFVQXZKT-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.52
Rot. Bonds7

About [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 22662737) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID22662737
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Name[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCOC(=O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C20H27ClN2O6/c1-2-26-16(24)5-8-23-6-3-13(4-7-23)12-29-20(25)14-11-15(21)17(22)19-18(14)27-9-10-28-19/h11,13H,2-10,12,22H2,1H3
InChIKeyPAJUXTKFVQXZKT-UHFFFAOYSA-N
XLogP2.52
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 22662737) is [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is CCOC(=O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is PAJUXTKFVQXZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6/c1-2-26-16(24)5-8-23-6-3-13(4-7-23)12-29-20(25)14-11-15(21)17(22)19-18(14)27-9-10-28-19/h11,13H,2-10,12,22H2,1H3.
What are the key properties of [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 22662737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).