[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C24H30N2O4 — CID 46826492

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1C
InChIInChI=1S/C24H30N2O4/c1-14(2)26-24(29)25-13-19-7-9-20(10-8-19)23(28)30-18(6)22(27)21-12-16(4)15(3)11-17(21)5/h7-12,14,18H,13H2,1-6H3,(H2,25,26,29)
InChIKeyISHZOGFOYVPDLP-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.25
Rot. Bonds7

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 46826492) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID46826492
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1C
InChIInChI=1S/C24H30N2O4/c1-14(2)26-24(29)25-13-19-7-9-20(10-8-19)23(28)30-18(6)22(27)21-12-16(4)15(3)11-17(21)5/h7-12,14,18H,13H2,1-6H3,(H2,25,26,29)
InChIKeyISHZOGFOYVPDLP-UHFFFAOYSA-N
XLogP4.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753001
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753000
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735021
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735037
[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915507
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996942
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 46826492) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is ISHZOGFOYVPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-14(2)26-24(29)25-13-19-7-9-20(10-8-19)23(28)30-18(6)22(27)21-12-16(4)15(3)11-17(21)5/h7-12,14,18H,13H2,1-6H3,(H2,25,26,29).
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 46826492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).