[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate

C21H25NO4 — CID 46660738

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1O
InChIInChI=1S/C21H25NO4/c1-15-10-11-17(12-18(15)23)20(25)26-14-19(24)22(21(2,3)4)13-16-8-6-5-7-9-16/h5-12,23H,13-14H2,1-4H3
InChIKeyPSZHKNFFHMVQFR-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.68
Rot. Bonds5

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 46660738) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
PubChem CID46660738
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1O
InChIInChI=1S/C21H25NO4/c1-15-10-11-17(12-18(15)23)20(25)26-14-19(24)22(21(2,3)4)13-16-8-6-5-7-9-16/h5-12,23H,13-14H2,1-4H3
InChIKeyPSZHKNFFHMVQFR-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4270710
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512591
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681447
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2418158
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
4-[2-[benzyl(tert-butyl)amino]-2-oxoethoxy]benzamide
CID 16545469
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
N-benzyl-N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 891434

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate (CID 46660738) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1O.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is PSZHKNFFHMVQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-10-11-17(12-18(15)23)20(25)26-14-19(24)22(21(2,3)4)13-16-8-6-5-7-9-16/h5-12,23H,13-14H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 355.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 46660738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).