[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

C21H24BrNO3 — CID 7904431

IUPAC[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCC[C@@H](NC(=O)COC(=O)Cc1ccc(C)c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-4-19(17-7-9-18(22)10-8-17)23-20(24)13-26-21(25)12-16-6-5-14(2)15(3)11-16/h5-11,19H,4,12-13H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyOIVJKXFOCZRPAF-LJQANCHMSA-N
MW418.33 g/mol
LogP4.42
Rot. Bonds7

About [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 7904431) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID7904431
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCC[C@@H](NC(=O)COC(=O)Cc1ccc(C)c(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-4-19(17-7-9-18(22)10-8-17)23-20(24)13-26-21(25)12-16-6-5-14(2)15(3)11-16/h5-11,19H,4,12-13H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyOIVJKXFOCZRPAF-LJQANCHMSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758916
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
2-(3,4-dimethylphenyl)-N-[1-(4-methylphenyl)propyl]acetamide
CID 132760177
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835054
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
2-(4-methoxy-3-methylphenyl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 133200186
[2-(tert-butylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 2540902
3-(3,4-dimethylphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 100549740
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
2-(4-methoxy-3-methylphenyl)-N-(1-phenylpropyl)acetamide
CID 133210916

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (CID 7904431) is [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is CC[C@@H](NC(=O)COC(=O)Cc1ccc(C)c(C)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is OIVJKXFOCZRPAF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-4-19(17-7-9-18(22)10-8-17)23-20(24)13-26-21(25)12-16-6-5-14(2)15(3)11-16/h5-11,19H,4,12-13H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 418.33 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7904431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).