[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

C24H31NO3 — CID 2336459

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31NO3/c1-16-10-8-9-11-20(16)25-21(26)15-28-22(27)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,26)
InChIKeyIBRMBTWCWIRSFV-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.39
Rot. Bonds4

About [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 2336459) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
PubChem CID2336459
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31NO3/c1-16-10-8-9-11-20(16)25-21(26)15-28-22(27)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,26)
InChIKeyIBRMBTWCWIRSFV-UHFFFAOYSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
CID 2334500
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506708
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 2336459) is [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is Cc1ccccc1NC(=O)COC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The InChIKey is IBRMBTWCWIRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-16-10-8-9-11-20(16)25-21(26)15-28-22(27)17-12-18(23(2,3)4)14-19(13-17)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,26).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 381.52 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2336459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).