[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C23H29N3O4 — CID 7734851

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c(C)c1
InChIInChI=1S/C23H29N3O4/c1-14(2)25-23(29)24-12-18-6-8-19(9-7-18)22(28)30-13-20(27)26-21-16(4)10-15(3)11-17(21)5/h6-11,14H,12-13H2,1-5H3,(H,26,27)(H2,24,25,29)
InChIKeyBZXXQSZIRGBINA-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.61
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7734851) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7734851
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c(C)c1
InChIInChI=1S/C23H29N3O4/c1-14(2)25-23(29)24-12-18-6-8-19(9-7-18)22(28)30-13-20(27)26-21-16(4)10-15(3)11-17(21)5/h6-11,14H,12-13H2,1-5H3,(H,26,27)(H2,24,25,29)
InChIKeyBZXXQSZIRGBINA-UHFFFAOYSA-N
XLogP3.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 31805685
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210213
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959002

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7734851) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is BZXXQSZIRGBINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14(2)25-23(29)24-12-18-6-8-19(9-7-18)22(28)30-13-20(27)26-21-16(4)10-15(3)11-17(21)5/h6-11,14H,12-13H2,1-5H3,(H,26,27)(H2,24,25,29).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 411.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7734851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).