ethyl 4-(4-bromo-2-carbamoylanilino)butanoate

C13H17BrN2O3 — CID 114890139

IUPACethyl 4-(4-bromo-2-carbamoylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Br)cc1C(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-2-19-12(17)4-3-7-16-11-6-5-9(14)8-10(11)13(15)18/h5-6,8,16H,2-4,7H2,1H3,(H2,15,18)
InChIKeyZBMOTRLKCJPNID-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.30
Rot. Bonds7

About ethyl 4-(4-bromo-2-carbamoylanilino)butanoate

ethyl 4-(4-bromo-2-carbamoylanilino)butanoate (PubChem CID 114890139) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-carbamoylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-carbamoylanilino)butanoate
PubChem CID114890139
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nameethyl 4-(4-bromo-2-carbamoylanilino)butanoate
SMILESCCOC(=O)CCCNc1ccc(Br)cc1C(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-2-19-12(17)4-3-7-16-11-6-5-9(14)8-10(11)13(15)18/h5-6,8,16H,2-4,7H2,1H3,(H2,15,18)
InChIKeyZBMOTRLKCJPNID-UHFFFAOYSA-N
XLogP2.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
7-(4-bromo-2-carbamoylanilino)heptanoic acid
CID 114889974
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
5-bromo-2-(butanoylamino)benzamide
CID 12989236
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-carbamoylanilino)butanoate?
The IUPAC name of ethyl 4-(4-bromo-2-carbamoylanilino)butanoate (CID 114890139) is ethyl 4-(4-bromo-2-carbamoylanilino)butanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-carbamoylanilino)butanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-carbamoylanilino)butanoate is CCOC(=O)CCCNc1ccc(Br)cc1C(N)=O.
What is the InChIKey of ethyl 4-(4-bromo-2-carbamoylanilino)butanoate?
The InChIKey is ZBMOTRLKCJPNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-19-12(17)4-3-7-16-11-6-5-9(14)8-10(11)13(15)18/h5-6,8,16H,2-4,7H2,1H3,(H2,15,18).
What are the key properties of ethyl 4-(4-bromo-2-carbamoylanilino)butanoate?
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate has a molecular weight of 329.19 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-carbamoylanilino)butanoate is sourced from PubChem (CID 114890139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).