N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide

C22H27NO6 — CID 55727633

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO6/c1-6-25-18-11-14(12-19(26-7-2)20(18)27-8-3)21(24)23-15-9-10-16-17(13-15)29-22(4,5)28-16/h9-13H,6-8H2,1-5H3,(H,23,24)
InChIKeyZOAUOROPNSVJGD-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.64
Rot. Bonds8

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide (PubChem CID 55727633) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
PubChem CID55727633
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO6/c1-6-25-18-11-14(12-19(26-7-2)20(18)27-8-3)21(24)23-15-9-10-16-17(13-15)29-22(4,5)28-16/h9-13H,6-8H2,1-5H3,(H,23,24)
InChIKeyZOAUOROPNSVJGD-UHFFFAOYSA-N
XLogP4.64
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CID 16766246
4-(diethylaminomethyl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 55799960
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317
N-[4-(dimethylcarbamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 7944350
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 55728150
N-[4-[acetyl(methyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 1346461
N-[4-amino-3-(trifluoromethyl)phenyl]-3,4,5-triethoxybenzamide
CID 16770916
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 60776316
N-[4-[(3,4,5-triethoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 1112721

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide (CID 55727633) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)cc(OCC)c1OCC.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide?
The InChIKey is ZOAUOROPNSVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-25-18-11-14(12-19(26-7-2)20(18)27-8-3)21(24)23-15-9-10-16-17(13-15)29-22(4,5)28-16/h9-13H,6-8H2,1-5H3,(H,23,24).
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide has a molecular weight of 401.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 55727633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).