N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide

C22H27NO6 — CID 7924872

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC[C@H]2COc3ccccc3O2)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO6/c1-4-25-19-11-15(12-20(26-5-2)21(19)27-6-3)22(24)23-13-16-14-28-17-9-7-8-10-18(17)29-16/h7-12,16H,4-6,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyCHAAMKOHAOMLPP-INIZCTEOSA-N
MW401.46 g/mol
LogP3.45
Rot. Bonds9

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 7924872) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID7924872
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC[C@H]2COc3ccccc3O2)cc(OCC)c1OCC
InChIInChI=1S/C22H27NO6/c1-4-25-19-11-15(12-20(26-5-2)21(19)27-6-3)22(24)23-13-16-14-28-17-9-7-8-10-18(17)29-16/h7-12,16H,4-6,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyCHAAMKOHAOMLPP-INIZCTEOSA-N
XLogP3.45
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.45
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 24536975
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 7924872) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC[C@H]2COc3ccccc3O2)cc(OCC)c1OCC.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is CHAAMKOHAOMLPP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-25-19-11-15(12-20(26-5-2)21(19)27-6-3)22(24)23-13-16-14-28-17-9-7-8-10-18(17)29-16/h7-12,16H,4-6,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 401.46 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 7924872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).