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

C20H23NO5 — CID 1114583

IUPACN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)[C@@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C20H23NO5/c1-13(19-12-25-16-6-4-5-7-17(16)26-19)21-20(22)11-14-8-9-15(23-2)18(10-14)24-3/h4-10,13,19H,11-12H2,1-3H3,(H,21,22)/t13-,19-/m0/s1
InChIKeyGNSAWCHPDKOPJO-DJJJIMSYSA-N
MW357.41 g/mol
LogP2.59
Rot. Bonds6

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

N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1114583) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID1114583
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC NameN-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)[C@@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C20H23NO5/c1-13(19-12-25-16-6-4-5-7-17(16)26-19)21-20(22)11-14-8-9-15(23-2)18(10-14)24-3/h4-10,13,19H,11-12H2,1-3H3,(H,21,22)/t13-,19-/m0/s1
InChIKeyGNSAWCHPDKOPJO-DJJJIMSYSA-N
XLogP2.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxy-4-propoxybenzamide
CID 7431196
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxy-4-propoxybenzamide
CID 3135712
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
4-butoxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117730
4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117731
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2853703
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-phenoxypropanamide
CID 746117
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-piperidin-1-ylacetamide
CID 847339
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26883011
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 1114583) is N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](C)[C@@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GNSAWCHPDKOPJO-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13(19-12-25-16-6-4-5-7-17(16)26-19)21-20(22)11-14-8-9-15(23-2)18(10-14)24-3/h4-10,13,19H,11-12H2,1-3H3,(H,21,22)/t13-,19-/m0/s1.
What are the key properties of N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 357.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1114583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).