[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate

C22H26N2O4 — CID 2412015

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-16(25)23-19-12-10-18(11-13-19)21(27)28-15-20(26)24(22(2,3)4)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,23,25)
InChIKeyXPHNFZOWVHDZHI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.63
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 2412015) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID2412015
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-16(25)23-19-12-10-18(11-13-19)21(27)28-15-20(26)24(22(2,3)4)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,23,25)
InChIKeyXPHNFZOWVHDZHI-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate (CID 2412015) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is XPHNFZOWVHDZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16(25)23-19-12-10-18(11-13-19)21(27)28-15-20(26)24(22(2,3)4)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,23,25).
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 382.46 g/mol, XLogP of 3.63, 6 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] 4-acetamidobenzoate is sourced from PubChem (CID 2412015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).