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

C25H25NO4 — CID 7760656

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1C
InChIInChI=1S/C25H25NO4/c1-17-13-14-20(15-18(17)2)19(3)26-24(27)16-29-25(28)22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-15,19H,16H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyZOOMIOFOQKKFNI-IBGZPJMESA-N
MW403.48 g/mol
LogP5.13
Rot. Bonds7

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

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate (PubChem CID 7760656) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
PubChem CID7760656
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1C
InChIInChI=1S/C25H25NO4/c1-17-13-14-20(15-18(17)2)19(3)26-24(27)16-29-25(28)22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-15,19H,16H2,1-3H3,(H,26,27)/t19-/m0/s1
InChIKeyZOOMIOFOQKKFNI-IBGZPJMESA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-phenoxybenzoate
CID 7760857
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-phenoxybenzoate
CID 9199889
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864373
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133649
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate (CID 7760656) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate?
The InChIKey is ZOOMIOFOQKKFNI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25NO4/c1-17-13-14-20(15-18(17)2)19(3)26-24(27)16-29-25(28)22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-15,19H,16H2,1-3H3,(H,26,27)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate has a molecular weight of 403.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate is sourced from PubChem (CID 7760656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).