[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate

C21H22N2O5 — CID 7669047

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(C=O)cc2)c(C)c1
InChIInChI=1S/C21H22N2O5/c1-13-8-14(2)20(15(3)9-13)23-18(25)10-22-19(26)12-28-21(27)17-6-4-16(11-24)5-7-17/h4-9,11H,10,12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJUABGTRRWQQYTE-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.34
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate (PubChem CID 7669047) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
PubChem CID7669047
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(C=O)cc2)c(C)c1
InChIInChI=1S/C21H22N2O5/c1-13-8-14(2)20(15(3)9-13)23-18(25)10-22-19(26)12-28-21(27)17-6-4-16(11-24)5-7-17/h4-9,11H,10,12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJUABGTRRWQQYTE-UHFFFAOYSA-N
XLogP2.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate
CID 55310625
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylmethoxybenzoate
CID 42980224
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764342
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-hydroxy-5-methylbenzoate
CID 40933179
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate (CID 7669047) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(C=O)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate?
The InChIKey is JUABGTRRWQQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-8-14(2)20(15(3)9-13)23-18(25)10-22-19(26)12-28-21(27)17-6-4-16(11-24)5-7-17/h4-9,11H,10,12H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate has a molecular weight of 382.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate is sourced from PubChem (CID 7669047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).