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

C18H19NO5 — CID 845157

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H19NO5/c1-21-14-8-7-12(9-17(14)22-2)18(20)19-10-13-11-23-15-5-3-4-6-16(15)24-13/h3-9,13H,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyXABARMVVMLPRNU-ZDUSSCGKSA-N
MW329.35 g/mol
LogP2.27
Rot. Bonds5

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 845157) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID845157
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H19NO5/c1-21-14-8-7-12(9-17(14)22-2)18(20)19-10-13-11-23-15-5-3-4-6-16(15)24-13/h3-9,13H,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyXABARMVVMLPRNU-ZDUSSCGKSA-N
XLogP2.27
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-diethoxybenzamide
CID 8872749
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
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)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 24536975
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide (CID 845157) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is XABARMVVMLPRNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO5/c1-21-14-8-7-12(9-17(14)22-2)18(20)19-10-13-11-23-15-5-3-4-6-16(15)24-13/h3-9,13H,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 329.35 g/mol, XLogP of 2.27, 5 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-dimethoxybenzamide is sourced from PubChem (CID 845157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).