[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate

C21H23FN2O4 — CID 167770895

IUPAC[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NC(C)Cc2ccccc2C)cc1F
InChIInChI=1S/C21H23FN2O4/c1-13-6-4-5-7-16(13)10-14(2)23-20(26)12-28-21(27)17-8-9-19(18(22)11-17)24-15(3)25/h4-9,11,14H,10,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyAGMCAGRROIFQBY-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.00
Rot. Bonds7

About [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate

[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate (PubChem CID 167770895) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate
PubChem CID167770895
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NC(C)Cc2ccccc2C)cc1F
InChIInChI=1S/C21H23FN2O4/c1-13-6-4-5-7-16(13)10-14(2)23-20(26)12-28-21(27)17-8-9-19(18(22)11-17)24-15(3)25/h4-9,11,14H,10,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyAGMCAGRROIFQBY-UHFFFAOYSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 47062728
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
2-ethoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 61063462
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
N-[4-(1-ethoxyethenyl)-2-fluorophenyl]acetamide
CID 164896874

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate?
The IUPAC name of [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate (CID 167770895) is [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate.
What is the SMILES notation for [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate?
The canonical SMILES for [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)NC(C)Cc2ccccc2C)cc1F.
What is the InChIKey of [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate?
The InChIKey is AGMCAGRROIFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13-6-4-5-7-16(13)10-14(2)23-20(26)12-28-21(27)17-8-9-19(18(22)11-17)24-15(3)25/h4-9,11,14H,10,12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate?
[2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate has a molecular weight of 386.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)propan-2-ylamino]-2-oxoethyl] 4-acetamido-3-fluorobenzoate is sourced from PubChem (CID 167770895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).