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

C19H20N2O7 — CID 8566461

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H20N2O7/c1-3-20(10-13-4-6-16-17(8-13)28-12-27-16)19(22)11-26-18-9-14(21(23)24)5-7-15(18)25-2/h4-9H,3,10-12H2,1-2H3
InChIKeyYIZKOMVCNNXUJS-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.76
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide (PubChem CID 8566461) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
PubChem CID8566461
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)COc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C19H20N2O7/c1-3-20(10-13-4-6-16-17(8-13)28-12-27-16)19(22)11-26-18-9-14(21(23)24)5-7-15(18)25-2/h4-9H,3,10-12H2,1-2H3
InChIKeyYIZKOMVCNNXUJS-UHFFFAOYSA-N
XLogP2.76
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.76
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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566479
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 9009854
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931678
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647935
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566529
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide (CID 8566461) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)COc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
The InChIKey is YIZKOMVCNNXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-3-20(10-13-4-6-16-17(8-13)28-12-27-16)19(22)11-26-18-9-14(21(23)24)5-7-15(18)25-2/h4-9H,3,10-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide has a molecular weight of 388.38 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide is sourced from PubChem (CID 8566461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).