[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

C22H27NO3 — CID 7904361

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H27NO3/c1-14-6-8-19(10-16(14)3)12-22(25)26-13-21(24)23-18(5)20-9-7-15(2)17(4)11-20/h6-11,18H,12-13H2,1-5H3,(H,23,24)/t18-/m0/s1
InChIKeyNULPXSKESVASKZ-SFHVURJKSA-N
MW353.46 g/mol
LogP3.88
Rot. Bonds6

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 7904361) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID7904361
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C22H27NO3/c1-14-6-8-19(10-16(14)3)12-22(25)26-13-21(24)23-18(5)20-9-7-15(2)17(4)11-20/h6-11,18H,12-13H2,1-5H3,(H,23,24)/t18-/m0/s1
InChIKeyNULPXSKESVASKZ-SFHVURJKSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904431
[2-(tert-butylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 2540902
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718188
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 18084334
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2391402
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667459
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (CID 7904361) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is NULPXSKESVASKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14-6-8-19(10-16(14)3)12-22(25)26-13-21(24)23-18(5)20-9-7-15(2)17(4)11-20/h6-11,18H,12-13H2,1-5H3,(H,23,24)/t18-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 353.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7904361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).