N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H23NO3 — CID 664485

IUPACN-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO3/c1-20(2,3)21(14-15-7-5-4-6-8-15)19(22)16-9-10-17-18(13-16)24-12-11-23-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyARBKUGWQVXWQGR-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.90
Rot. Bonds3

About N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 664485) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID664485
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC NameN-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO3/c1-20(2,3)21(14-15-7-5-4-6-8-15)19(22)16-9-10-17-18(13-16)24-12-11-23-17/h4-10,13H,11-12,14H2,1-3H3
InChIKeyARBKUGWQVXWQGR-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 664485) is N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ARBKUGWQVXWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)21(14-15-7-5-4-6-8-15)19(22)16-9-10-17-18(13-16)24-12-11-23-17/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 664485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).