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

C19H27ClN2O5 — CID 22662749

IUPAC[1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCC(O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C19H27ClN2O5/c1-12(23)2-5-22-6-3-13(4-7-22)11-27-19(24)14-10-15(20)16(21)18-17(14)25-8-9-26-18/h10,12-13,23H,2-9,11,21H2,1H3
InChIKeyDEBFCTFCYUXGFO-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.33
Rot. Bonds6

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

[1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 22662749) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Name[1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID22662749
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Name[1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCC(O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C19H27ClN2O5/c1-12(23)2-5-22-6-3-13(4-7-22)11-27-19(24)14-10-15(20)16(21)18-17(14)25-8-9-26-18/h10,12-13,23H,2-9,11,21H2,1H3
InChIKeyDEBFCTFCYUXGFO-UHFFFAOYSA-N
XLogP2.33
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 22662749) is [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is CC(O)CCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.
What is the InChIKey of [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is DEBFCTFCYUXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-12(23)2-5-22-6-3-13(4-7-22)11-27-19(24)14-10-15(20)16(21)18-17(14)25-8-9-26-18/h10,12-13,23H,2-9,11,21H2,1H3.
What are the key properties of [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
[1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxybutyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 22662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).