ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate

C14H18BrNO3 — CID 59127058

IUPACethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc(CBr)c1
InChIInChI=1S/C14H18BrNO3/c1-2-19-13(17)7-4-8-16-14(18)12-6-3-5-11(9-12)10-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,18)
InChIKeyAQTZAADRFORZNQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.65
Rot. Bonds7

About ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate

ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate (PubChem CID 59127058) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
PubChem CID59127058
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc(CBr)c1
InChIInChI=1S/C14H18BrNO3/c1-2-19-13(17)7-4-8-16-14(18)12-6-3-5-11(9-12)10-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,18)
InChIKeyAQTZAADRFORZNQ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
CID 103999025
ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
CID 141074482
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
CID 78785631
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-[(3-hydroxypyridine-2-carbonyl)amino]butanoate
CID 62734876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate (CID 59127058) is ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cccc(CBr)c1.
What is the InChIKey of ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate?
The InChIKey is AQTZAADRFORZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-19-13(17)7-4-8-16-14(18)12-6-3-5-11(9-12)10-15/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate?
ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate has a molecular weight of 328.21 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(bromomethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 59127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).