2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H24BrN5O5 — CID 4832812

IUPAC2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H24BrN5O5/c1-25(14-21(29)24-19-7-6-17(27(30)31)12-18(19)22)13-20(28)23-15-2-4-16(5-3-15)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyFKKBWSZJSVRUOL-UHFFFAOYSA-N
MW506.36 g/mol
LogP2.70
Rot. Bonds8

About 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4832812) has the molecular formula C21H24BrN5O5 and a molecular weight of 506.36 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID4832812
Molecular FormulaC21H24BrN5O5
Molecular Weight506.36 g/mol
Exact Mass505.10
IUPAC Name2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C21H24BrN5O5/c1-25(14-21(29)24-19-7-6-17(27(30)31)12-18(19)22)13-20(28)23-15-2-4-16(5-3-15)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29)
InChIKeyFKKBWSZJSVRUOL-UHFFFAOYSA-N
XLogP2.70
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4832812) is 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is FKKBWSZJSVRUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O5/c1-25(14-21(29)24-19-7-6-17(27(30)31)12-18(19)22)13-20(28)23-15-2-4-16(5-3-15)26-8-10-32-11-9-26/h2-7,12H,8-11,13-14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 506.36 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4832812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).