2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide

C17H18BrN5O4 — CID 56549281

IUPAC2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C17H18BrN5O4/c1-11-7-13(23(26)27)4-5-14(11)20-16(24)9-22(2)10-17(25)21-15-6-3-12(18)8-19-15/h3-8H,9-10H2,1-2H3,(H,20,24)(H,19,21,25)
InChIKeyFTFFUZFKPISCDF-UHFFFAOYSA-N
MW436.27 g/mol
LogP2.57
Rot. Bonds7

About 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide

2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 56549281) has the molecular formula C17H18BrN5O4 and a molecular weight of 436.27 g/mol. Its IUPAC name is 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID56549281
Molecular FormulaC17H18BrN5O4
Molecular Weight436.27 g/mol
Exact Mass435.05
IUPAC Name2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)CC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C17H18BrN5O4/c1-11-7-13(23(26)27)4-5-14(11)20-16(24)9-22(2)10-17(25)21-15-6-3-12(18)8-19-15/h3-8H,9-10H2,1-2H3,(H,20,24)(H,19,21,25)
InChIKeyFTFFUZFKPISCDF-UHFFFAOYSA-N
XLogP2.57
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 32680618
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
N-(5-bromo-2-pyridinyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 38171990
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-amino-N-(5-bromo-2-pyridinyl)-5-nitrobenzamide
CID 62155081
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 38508977
N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 55403286
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide (CID 56549281) is 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)CC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is FTFFUZFKPISCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O4/c1-11-7-13(23(26)27)4-5-14(11)20-16(24)9-22(2)10-17(25)21-15-6-3-12(18)8-19-15/h3-8H,9-10H2,1-2H3,(H,20,24)(H,19,21,25).
What are the key properties of 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 436.27 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 56549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).