N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O6 — CID 4875126

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C22H26N2O6/c1-4-27-17-11-10-15(12-19(17)28-5-2)23-21(25)13-24(3)22(26)20-14-29-16-8-6-7-9-18(16)30-20/h6-12,20H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyVLFMBMOWNZRTDN-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.72
Rot. Bonds8

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4875126) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4875126
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C22H26N2O6/c1-4-27-17-11-10-15(12-19(17)28-5-2)23-21(25)13-24(3)22(26)20-14-29-16-8-6-7-9-18(16)30-20/h6-12,20H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyVLFMBMOWNZRTDN-UHFFFAOYSA-N
XLogP2.72
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4875126) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)C2COc3ccccc3O2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VLFMBMOWNZRTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-27-17-11-10-15(12-19(17)28-5-2)23-21(25)13-24(3)22(26)20-14-29-16-8-6-7-9-18(16)30-20/h6-12,20H,4-5,13-14H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4875126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).