methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate

C12H14BrNO4 — CID 19818630

IUPACmethyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(OCCCBr)c1
InChIInChI=1S/C12H14BrNO4/c1-17-12(16)11(15)14-9-4-2-5-10(8-9)18-7-3-6-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyZMEHZNQZJHSJGN-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate

methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate (PubChem CID 19818630) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate
PubChem CID19818630
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(OCCCBr)c1
InChIInChI=1S/C12H14BrNO4/c1-17-12(16)11(15)14-9-4-2-5-10(8-9)18-7-3-6-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyZMEHZNQZJHSJGN-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
(E)-N-(3-ethoxyphenyl)-2-methylbut-2-enamide
CID 134119682
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
(3-hexoxyphenyl)urea
CID 102387253
N-[3-(2-aminoethoxy)phenyl]-2-methoxyacetamide
CID 61277360
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
1-(1-hydroxy-3-methylpentan-2-yl)-3-[3-(2-methoxyethoxy)phenyl]urea
CID 56795144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate (CID 19818630) is methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1cccc(OCCCBr)c1.
What is the InChIKey of methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate?
The InChIKey is ZMEHZNQZJHSJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-17-12(16)11(15)14-9-4-2-5-10(8-9)18-7-3-6-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate?
methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate has a molecular weight of 316.15 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-bromopropoxy)anilino]-2-oxoacetate is sourced from PubChem (CID 19818630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).