[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C19H21BrN2O3 — CID 8529565

IUPAC[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13(14-7-9-16(20)10-8-14)21-18(23)12-25-19(24)15-5-4-6-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyGLXFTCAFJUEMDZ-CYBMUJFWSA-N
MW405.29 g/mol
LogP3.55
Rot. Bonds6

About [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 8529565) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID8529565
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13(14-7-9-16(20)10-8-14)21-18(23)12-25-19(24)15-5-4-6-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyGLXFTCAFJUEMDZ-CYBMUJFWSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228841
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 8529565) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is C[C@@H](NC(=O)COC(=O)c1cccc(N(C)C)c1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is GLXFTCAFJUEMDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13(14-7-9-16(20)10-8-14)21-18(23)12-25-19(24)15-5-4-6-17(11-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 405.29 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 8529565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).