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

C19H21NO3 — CID 100583739

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(CC(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-2-14-7-9-15(10-8-14)11-19(21)20-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-10,16H,2,11-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyIOUKDZJLQHTCMK-INIZCTEOSA-N
MW311.38 g/mol
LogP2.75
Rot. Bonds5

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide (PubChem CID 100583739) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
PubChem CID100583739
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(CC(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H21NO3/c1-2-14-7-9-15(10-8-14)11-19(21)20-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-10,16H,2,11-13H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyIOUKDZJLQHTCMK-INIZCTEOSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
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]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
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]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100582568
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide (CID 100583739) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide is CCc1ccc(CC(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide?
The InChIKey is IOUKDZJLQHTCMK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-14-7-9-15(10-8-14)11-19(21)20-12-16-13-22-17-5-3-4-6-18(17)23-16/h3-10,16H,2,11-13H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide has a molecular weight of 311.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide is sourced from PubChem (CID 100583739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).