N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide

C18H18BrN3O5 — CID 55403286

IUPACN-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O5/c1-12-8-13(19)6-7-16(12)20-17(23)10-21(2)18(24)11-27-15-5-3-4-14(9-15)22(25)26/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyDUWCDFMRDROJRA-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.14
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide (PubChem CID 55403286) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
PubChem CID55403286
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O5/c1-12-8-13(19)6-7-16(12)20-17(23)10-21(2)18(24)11-27-15-5-3-4-14(9-15)22(25)26/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyDUWCDFMRDROJRA-UHFFFAOYSA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.14
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

N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-(3,4-dichlorophenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 39093599
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
N-(4-bromo-2-fluorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865411
N-(4-iodo-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865526
N-(4-bromo-2-methylphenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 2632099
N-(4-bromo-2-methylphenyl)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]-methylamino]acetamide
CID 31304940
N-(2,6-dimethylphenyl)-2-[methyl-[2-(3-methyl-4-nitrophenoxy)acetyl]amino]acetamide
CID 8647866
N-(3-methoxyphenyl)-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]acetamide
CID 9012039
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]acetamide
CID 26426433

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide (CID 55403286) is N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide?
The InChIKey is DUWCDFMRDROJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-12-8-13(19)6-7-16(12)20-17(23)10-21(2)18(24)11-27-15-5-3-4-14(9-15)22(25)26/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide has a molecular weight of 436.26 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide is sourced from PubChem (CID 55403286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).