[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate

C18H18BrNO3 — CID 2624058

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCCCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-11-5-4-10-15(16)18(22)23-13-17(21)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,21)
InChIKeyQZDOVICQRXSCSI-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.35
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate (PubChem CID 2624058) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
PubChem CID2624058
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCCCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-11-5-4-10-15(16)18(22)23-13-17(21)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,21)
InChIKeyQZDOVICQRXSCSI-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
2-bromo-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108539128
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 2099230
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate (CID 2624058) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate?
The InChIKey is QZDOVICQRXSCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-16-11-5-4-10-15(16)18(22)23-13-17(21)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate has a molecular weight of 376.25 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate is sourced from PubChem (CID 2624058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).