2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide

C19H21BrN4O4 — CID 1165506

IUPAC2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C19H21BrN4O4/c1-3-23(4-2)15-7-5-14(6-8-15)12-21-22-19(25)13-28-18-10-9-16(24(26)27)11-17(18)20/h5-12H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyWEXPJYFUQCRYQO-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.73
Rot. Bonds9

About 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide

2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide (PubChem CID 1165506) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
PubChem CID1165506
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Name2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C19H21BrN4O4/c1-3-23(4-2)15-7-5-14(6-8-15)12-21-22-19(25)13-28-18-10-9-16(24(26)27)11-17(18)20/h5-12H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyWEXPJYFUQCRYQO-UHFFFAOYSA-N
XLogP3.73
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 5089742
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(4-bromonaphthalen-1-yl)oxy-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 41271374
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
[4-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6250640
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 6066854
2-(2-bromo-4-ethylphenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 4627721
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602
[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 19577649
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide (CID 1165506) is 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide is CCN(CC)c1ccc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is WEXPJYFUQCRYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-3-23(4-2)15-7-5-14(6-8-15)12-21-22-19(25)13-28-18-10-9-16(24(26)27)11-17(18)20/h5-12H,3-4,13H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide?
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 449.31 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 1165506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).