2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide

C17H18BrN3O4 — CID 9104098

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O4/c1-20(10-12-8-13(18)6-7-16(12)25-2)11-17(22)19-14-4-3-5-15(9-14)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyXPTVWEDPWUXPSH-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.44
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide (PubChem CID 9104098) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
PubChem CID9104098
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O4/c1-20(10-12-8-13(18)6-7-16(12)25-2)11-17(22)19-14-4-3-5-15(9-14)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22)
InChIKeyXPTVWEDPWUXPSH-UHFFFAOYSA-N
XLogP3.44
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 2657702
2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
2-(4-bromo-2-ethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 19202439
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8961793
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 27245257
2-[(4-methoxyphenyl)methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]-N-(3-nitrophenyl)acetamide
CID 3933915
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9196683
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(methylcarbamoyl)acetamide
CID 8558737
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 92645499
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide (CID 9104098) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide is COc1ccc(Br)cc1CN(C)CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide?
The InChIKey is XPTVWEDPWUXPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-20(10-12-8-13(18)6-7-16(12)25-2)11-17(22)19-14-4-3-5-15(9-14)21(23)24/h3-9H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide has a molecular weight of 408.25 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 9104098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).