N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide

C20H22N2O5 — CID 46566201

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-4-19(23)15-8-10-18(11-9-15)27-13-20(24)21(3)14(2)16-6-5-7-17(12-16)22(25)26/h5-12,14H,4,13H2,1-3H3
InChIKeyWWBIZHGMNUPFED-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.79
Rot. Bonds8

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide (PubChem CID 46566201) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
PubChem CID46566201
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-4-19(23)15-8-10-18(11-9-15)27-13-20(24)21(3)14(2)16-6-5-7-17(12-16)22(25)26/h5-12,14H,4,13H2,1-3H3
InChIKeyWWBIZHGMNUPFED-UHFFFAOYSA-N
XLogP3.79
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 32761392
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
N-ethyl-N-methyl-2-(4-propanoylphenoxy)acetamide
CID 43243911
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide (CID 46566201) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The InChIKey is WWBIZHGMNUPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-19(23)15-8-10-18(11-9-15)27-13-20(24)21(3)14(2)16-6-5-7-17(12-16)22(25)26/h5-12,14H,4,13H2,1-3H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide has a molecular weight of 370.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 46566201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).