[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate

C20H22BrNO3 — CID 71820721

IUPAC[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C20H22BrNO3/c1-20(2,3)16-10-8-14(9-11-16)19(24)25-13-18(23)22-12-15-6-4-5-7-17(15)21/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyDBZAADBQNCVRRR-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.22
Rot. Bonds5

About [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 71820721) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID71820721
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C20H22BrNO3/c1-20(2,3)16-10-8-14(9-11-16)19(24)25-13-18(23)22-12-15-6-4-5-7-17(15)21/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyDBZAADBQNCVRRR-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 71820762
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823351
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 50929762
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate (CID 71820721) is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is DBZAADBQNCVRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-20(2,3)16-10-8-14(9-11-16)19(24)25-13-18(23)22-12-15-6-4-5-7-17(15)21/h4-11H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 404.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 71820721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).