N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H24N2O6 — CID 653530

IUPACN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O6/c29-25(27-14-19-6-8-22-23(12-19)34-17-33-22)16-28(15-18-4-2-1-3-5-18)26(30)20-7-9-21-24(13-20)32-11-10-31-21/h1-9,12-13H,10-11,14-17H2,(H,27,29)
InChIKeyQRCVVEZLBALAJZ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.15
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 653530) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID653530
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O6/c29-25(27-14-19-6-8-22-23(12-19)34-17-33-22)16-28(15-18-4-2-1-3-5-18)26(30)20-7-9-21-24(13-20)32-11-10-31-21/h1-9,12-13H,10-11,14-17H2,(H,27,29)
InChIKeyQRCVVEZLBALAJZ-UHFFFAOYSA-N
XLogP3.15
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 653530) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QRCVVEZLBALAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-25(27-14-19-6-8-22-23(12-19)34-17-33-22)16-28(15-18-4-2-1-3-5-18)26(30)20-7-9-21-24(13-20)32-11-10-31-21/h1-9,12-13H,10-11,14-17H2,(H,27,29).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 653530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).