(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride

C19H27Cl2N2O4- — CID 53313236

IUPAC(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride
SMILESCCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.[Cl-]
InChIInChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H/p-1
InChIKeyYEQGKAOSYSXEPU-UHFFFAOYSA-M
MW418.34 g/mol
LogP0.37
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride

(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride (PubChem CID 53313236) has the molecular formula C19H27Cl2N2O4- and a molecular weight of 418.34 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride
PubChem CID53313236
Molecular FormulaC19H27Cl2N2O4-
Molecular Weight418.34 g/mol
Exact Mass417.14
IUPAC Name(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride
SMILESCCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.[Cl-]
InChIInChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H/p-1
InChIKeyYEQGKAOSYSXEPU-UHFFFAOYSA-M
XLogP0.37
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride (CID 53313236) is (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride is CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.[Cl-].
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride?
The InChIKey is YEQGKAOSYSXEPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H/p-1.
What are the key properties of (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride?
(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride has a molecular weight of 418.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate chloride is sourced from PubChem (CID 53313236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).