N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide

C20H23NO5 — CID 8872749

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C20H23NO5/c1-3-23-17-10-9-14(11-19(17)24-4-2)20(22)21-12-15-13-25-16-7-5-6-8-18(16)26-15/h5-11,15H,3-4,12-13H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyFMDFKSNOZHTVKK-HNNXBMFYSA-N
MW357.41 g/mol
LogP3.05
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide (PubChem CID 8872749) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
PubChem CID8872749
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OCC
InChIInChI=1S/C20H23NO5/c1-3-23-17-10-9-14(11-19(17)24-4-2)20(22)21-12-15-13-25-16-7-5-6-8-18(16)26-15/h5-11,15H,3-4,12-13H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyFMDFKSNOZHTVKK-HNNXBMFYSA-N
XLogP3.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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)-4-ethoxybenzamide
CID 3131753
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 42886251
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide (CID 8872749) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OCC.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide?
The InChIKey is FMDFKSNOZHTVKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-23-17-10-9-14(11-19(17)24-4-2)20(22)21-12-15-13-25-16-7-5-6-8-18(16)26-15/h5-11,15H,3-4,12-13H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide has a molecular weight of 357.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 8872749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).