N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide

C20H22N2O7 — CID 8566479

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H22N2O7/c1-3-21(11-15-12-27-17-6-4-5-7-18(17)29-15)20(23)13-28-19-10-14(22(24)25)8-9-16(19)26-2/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1
InChIKeyWAFZBMWAZVRMGK-OAHLLOKOSA-N
MW402.40 g/mol
LogP2.67
Rot. Bonds8

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide (PubChem CID 8566479) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
PubChem CID8566479
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C20H22N2O7/c1-3-21(11-15-12-27-17-6-4-5-7-18(17)29-15)20(23)13-28-19-10-14(22(24)25)8-9-16(19)26-2/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1
InChIKeyWAFZBMWAZVRMGK-OAHLLOKOSA-N
XLogP2.67
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
CID 9337612
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 51248989
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
4-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethoxy]benzamide
CID 8566164
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
CID 51434962
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide (CID 8566479) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide is CCN(C[C@@H]1COc2ccccc2O1)C(=O)COc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The InChIKey is WAFZBMWAZVRMGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-3-21(11-15-12-27-17-6-4-5-7-18(17)29-15)20(23)13-28-19-10-14(22(24)25)8-9-16(19)26-2/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide has a molecular weight of 402.40 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide is sourced from PubChem (CID 8566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).