[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate

C17H16BrNO3 — CID 18198752

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(2)16(20)15(12-6-4-3-5-7-12)22-17(21)13-8-10-14(18)11-9-13/h3-11,15H,1-2H3
InChIKeyOXQZKGPANUOBKV-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.44
Rot. Bonds4

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate (PubChem CID 18198752) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
PubChem CID18198752
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
SMILESCN(C)C(=O)C(OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(2)16(20)15(12-6-4-3-5-7-12)22-17(21)13-8-10-14(18)11-9-13/h3-11,15H,1-2H3
InChIKeyOXQZKGPANUOBKV-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715162
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-[2-(methanesulfonamido)ethyl]benzoate
CID 27614893
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 18199169

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate (CID 18198752) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate is CN(C)C(=O)C(OC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The InChIKey is OXQZKGPANUOBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19(2)16(20)15(12-6-4-3-5-7-12)22-17(21)13-8-10-14(18)11-9-13/h3-11,15H,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate is sourced from PubChem (CID 18198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).