N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide

C18H20N2O6 — CID 1185801

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-24-16-8-7-13(11-17(16)25-2)9-10-19-18(21)12-26-15-6-4-3-5-14(15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyWSYGWGVDWHZQPW-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.35
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 1185801) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
PubChem CID1185801
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-24-16-8-7-13(11-17(16)25-2)9-10-19-18(21)12-26-15-6-4-3-5-14(15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyWSYGWGVDWHZQPW-UHFFFAOYSA-N
XLogP2.35
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide (CID 1185801) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide is COc1ccc(CCNC(=O)COc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is WSYGWGVDWHZQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-24-16-8-7-13(11-17(16)25-2)9-10-19-18(21)12-26-15-6-4-3-5-14(15)20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 360.37 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 1185801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).