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

C18H18N2O6 — CID 8586814

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-19(10-15-11-25-16-7-2-3-8-17(16)26-15)18(21)12-24-14-6-4-5-13(9-14)20(22)23/h2-9,15H,10-12H2,1H3/t15-/m0/s1
InChIKeyMWUFVORQSMJGHD-HNNXBMFYSA-N
MW358.35 g/mol
LogP2.27
Rot. Bonds6

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide (PubChem CID 8586814) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
PubChem CID8586814
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-19(10-15-11-25-16-7-2-3-8-17(16)26-15)18(21)12-24-14-6-4-5-13(9-14)20(22)23/h2-9,15H,10-12H2,1H3/t15-/m0/s1
InChIKeyMWUFVORQSMJGHD-HNNXBMFYSA-N
XLogP2.27
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 51144843
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
CID 9337612
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 51873142
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42896195
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199246
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 112792043
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 51934323
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566479
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide (CID 8586814) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide?
The InChIKey is MWUFVORQSMJGHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-19(10-15-11-25-16-7-2-3-8-17(16)26-15)18(21)12-24-14-6-4-5-13(9-14)20(22)23/h2-9,15H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide has a molecular weight of 358.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 8586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).