[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate

C21H24N2O4 — CID 7842356

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H24N2O4/c1-13-8-9-17(10-14(13)2)15(3)22-20(25)12-27-21(26)18-6-5-7-19(11-18)23-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyQCSVLAOZKXYEGU-OAHLLOKOSA-N
MW368.43 g/mol
LogP3.30
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 7842356) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID7842356
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H24N2O4/c1-13-8-9-17(10-14(13)2)15(3)22-20(25)12-27-21(26)18-6-5-7-19(11-18)23-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyQCSVLAOZKXYEGU-OAHLLOKOSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
N-[3-[1-(3,4-dimethylphenyl)ethylamino]phenyl]acetamide
CID 43193756
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491533

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate (CID 7842356) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is QCSVLAOZKXYEGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-8-9-17(10-14(13)2)15(3)22-20(25)12-27-21(26)18-6-5-7-19(11-18)23-16(4)24/h5-11,15H,12H2,1-4H3,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 7842356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).