N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide

C23H28N2O6 — CID 42886251

IUPACN-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N(C)CC2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C23H28N2O6/c1-4-28-19-11-10-16(12-21(19)29-5-2)23(27)24-13-22(26)25(3)14-17-15-30-18-8-6-7-9-20(18)31-17/h6-12,17H,4-5,13-15H2,1-3H3,(H,24,27)
InChIKeyVHTTYBIQMOEPCY-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.51
Rot. Bonds9

About N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide

N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide (PubChem CID 42886251) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide
PubChem CID42886251
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(=O)N(C)CC2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C23H28N2O6/c1-4-28-19-11-10-16(12-21(19)29-5-2)23(27)24-13-22(26)25(3)14-17-15-30-18-8-6-7-9-20(18)31-17/h6-12,17H,4-5,13-15H2,1-3H3,(H,24,27)
InChIKeyVHTTYBIQMOEPCY-UHFFFAOYSA-N
XLogP2.51
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 51162552
N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-4-phenoxybenzamide
CID 41169797
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 24536975
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872
4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
CID 112771731
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide (CID 42886251) is N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC(=O)N(C)CC2COc3ccccc3O2)cc1OCC.
What is the InChIKey of N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide?
The InChIKey is VHTTYBIQMOEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-28-19-11-10-16(12-21(19)29-5-2)23(27)24-13-22(26)25(3)14-17-15-30-18-8-6-7-9-20(18)31-17/h6-12,17H,4-5,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide?
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide has a molecular weight of 428.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 42886251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).