[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate

C27H29NO3 — CID 7891947

IUPAC[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-27(2,3)24-16-14-23(15-17-24)26(30)31-20-25(29)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,18-20H2,1-3H3
InChIKeyHVAIMHLZTIQKJZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.37
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 7891947) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID7891947
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-27(2,3)24-16-14-23(15-17-24)26(30)31-20-25(29)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,18-20H2,1-3H3
InChIKeyHVAIMHLZTIQKJZ-UHFFFAOYSA-N
XLogP5.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477900
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 18197217
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 55318805
[2-(dibenzylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842609
N-[(4-tert-butylphenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxyacetamide
CID 141107916
[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015831
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 2371757
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate (CID 7891947) is [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is HVAIMHLZTIQKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-27(2,3)24-16-14-23(15-17-24)26(30)31-20-25(29)28(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-17H,18-20H2,1-3H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 415.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 7891947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).