[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate

C23H28N2O4 — CID 4857553

IUPAC[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCc1cccc(NC(=O)CNC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H28N2O4/c1-15-7-6-8-19(16(15)2)25-20(26)13-24-21(27)14-29-22(28)17-9-11-18(12-10-17)23(3,4)5/h6-12H,13-14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyZAANXHFZJYWLGC-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.51
Rot. Bonds6

About [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 4857553) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID4857553
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCc1cccc(NC(=O)CNC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C23H28N2O4/c1-15-7-6-8-19(16(15)2)25-20(26)13-24-21(27)14-29-22(28)17-9-11-18(12-10-17)23(3,4)5/h6-12H,13-14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyZAANXHFZJYWLGC-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate (CID 4857553) is [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate is Cc1cccc(NC(=O)CNC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is ZAANXHFZJYWLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-7-6-8-19(16(15)2)25-20(26)13-24-21(27)14-29-22(28)17-9-11-18(12-10-17)23(3,4)5/h6-12H,13-14H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 396.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 4857553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).