[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

C19H20BrNO3 — CID 7775245

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-3-14-8-10-15(11-9-14)13(2)21-18(22)12-24-19(23)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyQUUOUZNWFMXYBD-ZDUSSCGKSA-N
MW390.28 g/mol
LogP4.05
Rot. Bonds6

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775245) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID7775245
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-3-14-8-10-15(11-9-14)13(2)21-18(22)12-24-19(23)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyQUUOUZNWFMXYBD-ZDUSSCGKSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
ethyl 2-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7695014
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
N-[1-(4-ethylphenyl)ethyl]-2-phenoxyacetamide
CID 17326821
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate (CID 7775245) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is CCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is QUUOUZNWFMXYBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-3-14-8-10-15(11-9-14)13(2)21-18(22)12-24-19(23)16-6-4-5-7-17(16)20/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 390.28 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7775245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).