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

C26H25NO4 — CID 7211481

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25NO4/c1-17-9-10-23(15-18(17)2)19(3)27-24(28)16-31-26(30)22-13-11-21(12-14-22)25(29)20-7-5-4-6-8-20/h4-15,19H,16H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyURSNCTGDADKWIO-IBGZPJMESA-N
MW415.49 g/mol
LogP4.57
Rot. Bonds7

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

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 7211481) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
PubChem CID7211481
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
SMILESCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1C
InChIInChI=1S/C26H25NO4/c1-17-9-10-23(15-18(17)2)19(3)27-24(28)16-31-26(30)22-13-11-21(12-14-22)25(29)20-7-5-4-6-8-20/h4-15,19H,16H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyURSNCTGDADKWIO-IBGZPJMESA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[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-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
CID 7760656
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate (CID 7211481) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate is Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is URSNCTGDADKWIO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25NO4/c1-17-9-10-23(15-18(17)2)19(3)27-24(28)16-31-26(30)22-13-11-21(12-14-22)25(29)20-7-5-4-6-8-20/h4-15,19H,16H2,1-3H3,(H,27,28)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.57, 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] 4-benzoylbenzoate is sourced from PubChem (CID 7211481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).