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

C19H21BrN2O3 — CID 8532592

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

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

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 8532592) 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] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID8532592
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13(14-4-8-16(20)9-5-14)21-18(23)12-25-19(24)15-6-10-17(11-7-15)22(2)3/h4-11,13H,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyHSURXZNKJDYFTM-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] 4-(dimethylamino)benzoate with MolForge

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010009
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514964
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 42901108

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 8532592) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is HSURXZNKJDYFTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13(14-4-8-16(20)9-5-14)21-18(23)12-25-19(24)15-6-10-17(11-7-15)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] 4-(dimethylamino)benzoate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(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] 4-(dimethylamino)benzoate is sourced from PubChem (CID 8532592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).