ethyl 2-(5-bromopentanoylamino)benzoate

C14H18BrNO3 — CID 103601672

IUPACethyl 2-(5-bromopentanoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCCBr
InChIInChI=1S/C14H18BrNO3/c1-2-19-14(18)11-7-3-4-8-12(11)16-13(17)9-5-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17)
InChIKeyKNRQKAWQLIUEGT-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-(5-bromopentanoylamino)benzoate

ethyl 2-(5-bromopentanoylamino)benzoate (PubChem CID 103601672) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 2-(5-bromopentanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(5-bromopentanoylamino)benzoate
PubChem CID103601672
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-(5-bromopentanoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCCCBr
InChIInChI=1S/C14H18BrNO3/c1-2-19-14(18)11-7-3-4-8-12(11)16-13(17)9-5-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17)
InChIKeyKNRQKAWQLIUEGT-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(propanoylamino)benzoate
CID 4190428
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ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
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[2-(5-bromopentanoylamino)phenyl]carbamic acid
CID 175518912
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromopentanoylamino)benzoate?
The IUPAC name of ethyl 2-(5-bromopentanoylamino)benzoate (CID 103601672) is ethyl 2-(5-bromopentanoylamino)benzoate.
What is the SMILES notation for ethyl 2-(5-bromopentanoylamino)benzoate?
The canonical SMILES for ethyl 2-(5-bromopentanoylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)CCCCBr.
What is the InChIKey of ethyl 2-(5-bromopentanoylamino)benzoate?
The InChIKey is KNRQKAWQLIUEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-19-14(18)11-7-3-4-8-12(11)16-13(17)9-5-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,17).
What are the key properties of ethyl 2-(5-bromopentanoylamino)benzoate?
ethyl 2-(5-bromopentanoylamino)benzoate has a molecular weight of 328.21 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromopentanoylamino)benzoate is sourced from PubChem (CID 103601672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).