methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate

C12H15BrN2O3 — CID 60691142

IUPACmethyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate
SMILESCOC(=O)C(C)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8(12(17)18-2)14-7-11(16)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyDJISFFSWTDQFKS-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate

methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate (PubChem CID 60691142) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate
PubChem CID60691142
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Namemethyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate
SMILESCOC(=O)C(C)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-8(12(17)18-2)14-7-11(16)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,16)
InChIKeyDJISFFSWTDQFKS-UHFFFAOYSA-N
XLogP1.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide
CID 115572702
N-(2-bromophenyl)-2-(hexan-2-ylamino)acetamide
CID 55050254
N-(2-bromophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401788
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-bromophenyl)acetamide
CID 112797136
N-(2-bromophenyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086074
N-(2-bromophenyl)-2-[1-(5-methylthiophen-2-yl)ethylamino]acetamide
CID 61474369
N-(2-bromophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]acetamide
CID 102905582
N-(3-bromo-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107625152
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-2-(4-methoxyanilino)acetamide
CID 28585942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate (CID 60691142) is methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate is COC(=O)C(C)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate?
The InChIKey is DJISFFSWTDQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(12(17)18-2)14-7-11(16)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate?
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate has a molecular weight of 315.17 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 60691142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).