[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate

C22H35NO3 — CID 143406901

IUPAC[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(C)(C)C(=O)Nc1ccc(C(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO3/c1-15(24)26-22(9,10)21(7,8)18(25)23-17-13-11-16(12-14-17)20(5,6)19(2,3)4/h11-14H,1-10H3,(H,23,25)
InChIKeyDCRVMRLCCYLPCM-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.32
Rot. Bonds5

About [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate

[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate (PubChem CID 143406901) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate.

Molecular Properties

Compound Name[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate
PubChem CID143406901
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(C)(C)C(=O)Nc1ccc(C(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO3/c1-15(24)26-22(9,10)21(7,8)18(25)23-17-13-11-16(12-14-17)20(5,6)19(2,3)4/h11-14H,1-10H3,(H,23,25)
InChIKeyDCRVMRLCCYLPCM-UHFFFAOYSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate?
The IUPAC name of [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate (CID 143406901) is [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate.
What is the SMILES notation for [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate?
The canonical SMILES for [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate is CC(=O)OC(C)(C)C(C)(C)C(=O)Nc1ccc(C(C)(C)C(C)(C)C)cc1.
What is the InChIKey of [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate?
The InChIKey is DCRVMRLCCYLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-15(24)26-22(9,10)21(7,8)18(25)23-17-13-11-16(12-14-17)20(5,6)19(2,3)4/h11-14H,1-10H3,(H,23,25).
What are the key properties of [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate?
[2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate has a molecular weight of 361.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3-trimethyl-4-oxo-4-[4-(2,3,3-trimethylbutan-2-yl)anilino]butan-2-yl] acetate is sourced from PubChem (CID 143406901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).