N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide

C20H22N2O4 — CID 51166808

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1C
InChIInChI=1S/C20H22N2O4/c1-13-7-8-15(9-14(13)2)20(24)22-11-19(23)21-10-16-12-25-17-5-3-4-6-18(17)26-16/h3-9,16H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNGJMKGLSPPXGAY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.99
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide (PubChem CID 51166808) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
PubChem CID51166808
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1C
InChIInChI=1S/C20H22N2O4/c1-13-7-8-15(9-14(13)2)20(24)22-11-19(23)21-10-16-12-25-17-5-3-4-6-18(17)26-16/h3-9,16H,10-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNGJMKGLSPPXGAY-UHFFFAOYSA-N
XLogP1.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 133250814

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide (CID 51166808) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(=O)NCC2COc3ccccc3O2)cc1C.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide?
The InChIKey is NGJMKGLSPPXGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-7-8-15(9-14(13)2)20(24)22-11-19(23)21-10-16-12-25-17-5-3-4-6-18(17)26-16/h3-9,16H,10-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 51166808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).