N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide

C17H16N2O7 — CID 2563855

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O7/c1-23-12-3-5-14(13(7-12)19(21)22)24-9-17(20)18-8-11-2-4-15-16(6-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,18,20)
InChIKeyLHSMNPCJPDQERN-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.03
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide (PubChem CID 2563855) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
PubChem CID2563855
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O7/c1-23-12-3-5-14(13(7-12)19(21)22)24-9-17(20)18-8-11-2-4-15-16(6-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,18,20)
InChIKeyLHSMNPCJPDQERN-UHFFFAOYSA-N
XLogP2.03
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.03
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-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
N-(furan-2-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473626
N-[(2-chlorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473645
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500657
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338347
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 2582175
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 30715668

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide (CID 2563855) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide is COc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide?
The InChIKey is LHSMNPCJPDQERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c1-23-12-3-5-14(13(7-12)19(21)22)24-9-17(20)18-8-11-2-4-15-16(6-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide has a molecular weight of 360.32 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide is sourced from PubChem (CID 2563855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).