[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate

C18H18BrNO3 — CID 3359877

IUPAC[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
SMILESCNC(C(=O)c1ccc(Br)cc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-12(21)23-18(14-6-4-3-5-7-14)16(20-2)17(22)13-8-10-15(19)11-9-13/h3-11,16,18,20H,1-2H3
InChIKeyWNZXBXAVCHEKSC-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.52
Rot. Bonds6

About [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate

[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate (PubChem CID 3359877) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
PubChem CID3359877
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
SMILESCNC(C(=O)c1ccc(Br)cc1)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-12(21)23-18(14-6-4-3-5-7-14)16(20-2)17(22)13-8-10-15(19)11-9-13/h3-11,16,18,20H,1-2H3
InChIKeyWNZXBXAVCHEKSC-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate?
The IUPAC name of [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate (CID 3359877) is [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate.
What is the SMILES notation for [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate?
The canonical SMILES for [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate is CNC(C(=O)c1ccc(Br)cc1)C(OC(C)=O)c1ccccc1.
What is the InChIKey of [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate?
The InChIKey is WNZXBXAVCHEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-12(21)23-18(14-6-4-3-5-7-14)16(20-2)17(22)13-8-10-15(19)11-9-13/h3-11,16,18,20H,1-2H3.
What are the key properties of [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate?
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate has a molecular weight of 376.25 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate is sourced from PubChem (CID 3359877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).