(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate

C23H29NO3 — CID 2334500

IUPAC(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29NO3/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(26)27-15-20(25)24-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,25)
InChIKeySFEXEMMQIXTFBJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.08
Rot. Bonds4

About (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate

(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate (PubChem CID 2334500) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
PubChem CID2334500
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29NO3/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(26)27-15-20(25)24-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,25)
InChIKeySFEXEMMQIXTFBJ-UHFFFAOYSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2338296
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2359770
(2-anilino-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472995

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate (CID 2334500) is (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)OCC(=O)Nc2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate?
The InChIKey is SFEXEMMQIXTFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(26)27-15-20(25)24-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,25).
What are the key properties of (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate?
(2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate has a molecular weight of 367.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2334500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).