4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide

C19H21NO3 — CID 124758347

IUPAC4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-20(2)19(21)15-10-7-14(8-11-15)9-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-8,10-11,16H,9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyYJALGVBDGATPFL-INIZCTEOSA-N
MW311.38 g/mol
LogP3.16
Rot. Bonds4

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

4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 124758347) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
PubChem CID124758347
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-20(2)19(21)15-10-7-14(8-11-15)9-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-8,10-11,16H,9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyYJALGVBDGATPFL-INIZCTEOSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111270651
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95863158
N-[[3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]phenyl]methyl]acetamide
CID 91792172
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide (CID 124758347) is 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide?
The InChIKey is YJALGVBDGATPFL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)19(21)15-10-7-14(8-11-15)9-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-8,10-11,16H,9,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide?
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 311.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 124758347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).