N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide

C19H20N2O7 — CID 48849646

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-12(13-3-6-16-18(9-13)27-8-7-26-16)20-19(22)11-28-14-4-5-15(21(23)24)17(10-14)25-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyUPZZQYQNUJNSHA-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.63
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide (PubChem CID 48849646) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
PubChem CID48849646
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
SMILESCOc1cc(OCC(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-12(13-3-6-16-18(9-13)27-8-7-26-16)20-19(22)11-28-14-4-5-15(21(23)24)17(10-14)25-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyUPZZQYQNUJNSHA-UHFFFAOYSA-N
XLogP2.63
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 31675916
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338347
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131
2-(4-cyano-2-methoxyphenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 9459191
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide (CID 48849646) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide is COc1cc(OCC(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
The InChIKey is UPZZQYQNUJNSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-12(13-3-6-16-18(9-13)27-8-7-26-16)20-19(22)11-28-14-4-5-15(21(23)24)17(10-14)25-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide has a molecular weight of 388.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide is sourced from PubChem (CID 48849646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).