(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C19H27NO4 — CID 10404587

IUPAC(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3
InChIKeyYGXXLNHVBNARBP-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.13
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 10404587) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID10404587
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCCCN1CCC(COC(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3
InChIKeyYGXXLNHVBNARBP-UHFFFAOYSA-N
XLogP3.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 10404587) is (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is CCCCN1CCC(COC(=O)c2cccc3c2OCCO3)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is YGXXLNHVBNARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 10404587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).