N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide

C19H20N2O7 — CID 9337612

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-20(10-14-11-26-17-5-3-4-6-18(17)28-14)19(22)12-27-16-8-7-13(25-2)9-15(16)21(23)24/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyFPEXJYXRYVWKMJ-AWEZNQCLSA-N
MW388.38 g/mol
LogP2.28
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide (PubChem CID 9337612) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
PubChem CID9337612
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
SMILESCOc1ccc(OCC(=O)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O7/c1-20(10-14-11-26-17-5-3-4-6-18(17)28-14)19(22)12-27-16-8-7-13(25-2)9-15(16)21(23)24/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyFPEXJYXRYVWKMJ-AWEZNQCLSA-N
XLogP2.28
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.28
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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 8586814
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199246
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566479
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 51144843
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42896195
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)-N-methylacetamide
CID 2532585
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 43033048
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide (CID 9337612) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide is COc1ccc(OCC(=O)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide?
The InChIKey is FPEXJYXRYVWKMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-20(10-14-11-26-17-5-3-4-6-18(17)28-14)19(22)12-27-16-8-7-13(25-2)9-15(16)21(23)24/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide has a molecular weight of 388.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxy-2-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 9337612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).