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

C21H24N2O7 — CID 9338347

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7/c1-13(2)21(14-4-6-18-19(10-14)29-9-8-28-18)22-20(24)12-30-17-7-5-15(27-3)11-16(17)23(25)26/h4-7,10-11,13,21H,8-9,12H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyBFNHBPQNKNGOQH-NRFANRHFSA-N
MW416.43 g/mol
LogP3.27
Rot. Bonds8

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

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide (PubChem CID 9338347) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
PubChem CID9338347
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7/c1-13(2)21(14-4-6-18-19(10-14)29-9-8-28-18)22-20(24)12-30-17-7-5-15(27-3)11-16(17)23(25)26/h4-7,10-11,13,21H,8-9,12H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyBFNHBPQNKNGOQH-NRFANRHFSA-N
XLogP3.27
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.27
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-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199734
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 48849646
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 8808316
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
2-(4-methoxy-2-nitrophenoxy)-N-(1-phenylethyl)acetamide
CID 18076412
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338576
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18293218
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide (CID 9338347) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide is COc1ccc(OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The InChIKey is BFNHBPQNKNGOQH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-13(2)21(14-4-6-18-19(10-14)29-9-8-28-18)22-20(24)12-30-17-7-5-15(27-3)11-16(17)23(25)26/h4-7,10-11,13,21H,8-9,12H2,1-3H3,(H,22,24)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide has a molecular weight of 416.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide is sourced from PubChem (CID 9338347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).