methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate

C16H22BrN3O5 — CID 49232561

IUPACmethyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)CC(C)C
InChIInChI=1S/C16H22BrN3O5/c1-11(2)9-19(7-6-16(22)25-3)10-15(21)18-14-5-4-12(20(23)24)8-13(14)17/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyPLVKIRROOWDKDP-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.82
Rot. Bonds9

About methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate (PubChem CID 49232561) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
PubChem CID49232561
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC Namemethyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)CC(C)C
InChIInChI=1S/C16H22BrN3O5/c1-11(2)9-19(7-6-16(22)25-3)10-15(21)18-14-5-4-12(20(23)24)8-13(14)17/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyPLVKIRROOWDKDP-UHFFFAOYSA-N
XLogP2.82
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
CID 31477713
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate (CID 49232561) is methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)CC(C)C.
What is the InChIKey of methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is PLVKIRROOWDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-11(2)9-19(7-6-16(22)25-3)10-15(21)18-14-5-4-12(20(23)24)8-13(14)17/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,21).
What are the key properties of methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 416.27 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 49232561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).