N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide

C20H23BrN2O4 — CID 139356133

IUPACN-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)NC[C@H]2COc3cccc(Br)c3O2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-23(2)10-11-25-15-8-6-14(7-9-15)20(24)22-12-16-13-26-18-5-3-4-17(21)19(18)27-16/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyBSNRJUNPXYLIKM-INIZCTEOSA-N
MW435.32 g/mol
LogP2.96
Rot. Bonds7

About N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide

N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 139356133) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
PubChem CID139356133
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC NameN-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)NC[C@H]2COc3cccc(Br)c3O2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-23(2)10-11-25-15-8-6-14(7-9-15)20(24)22-12-16-13-26-18-5-3-4-17(21)19(18)27-16/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyBSNRJUNPXYLIKM-INIZCTEOSA-N
XLogP2.96
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(dimethylamino)ethoxy]-N-[[(3R)-5-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 134812708
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
4-[2-(dimethylamino)ethoxy]-2-fluoro-N-[[5-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 139349347
4-[2-(dimethylamino)ethoxy]-N-ethylbenzamide
CID 110465146
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 38211752
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 170709516
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
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]-3,4,5-triethoxybenzamide
CID 7924872
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide (CID 139356133) is N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1ccc(C(=O)NC[C@H]2COc3cccc(Br)c3O2)cc1.
What is the InChIKey of N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is BSNRJUNPXYLIKM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-23(2)10-11-25-15-8-6-14(7-9-15)20(24)22-12-16-13-26-18-5-3-4-17(21)19(18)27-16/h3-9,16H,10-13H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide?
N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 435.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-5-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 139356133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).