ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate

C20H22BrNO4 — CID 66604184

IUPACethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(Br)c(CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H22BrNO4/c1-2-25-20(24)16-8-9-18(21)17(12-16)13-22-11-10-19(23)26-14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3
InChIKeyPUFLRECAIWAQGS-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.85
Rot. Bonds9

About ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate

ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate (PubChem CID 66604184) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
PubChem CID66604184
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Nameethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(Br)c(CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H22BrNO4/c1-2-25-20(24)16-8-9-18(21)17(12-16)13-22-11-10-19(23)26-14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3
InChIKeyPUFLRECAIWAQGS-UHFFFAOYSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate (CID 66604184) is ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate is CCOC(=O)c1ccc(Br)c(CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate?
The InChIKey is PUFLRECAIWAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-2-25-20(24)16-8-9-18(21)17(12-16)13-22-11-10-19(23)26-14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate?
ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate has a molecular weight of 420.30 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]benzoate is sourced from PubChem (CID 66604184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).