[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate

C26H26N2O4 — CID 55481805

IUPAC[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-20(27-26(31)22-13-7-3-8-14-22)17-25(30)32-19-24(29)28(23-15-9-4-10-16-23)18-21-11-5-2-6-12-21/h2-16,20H,17-19H2,1H3,(H,27,31)
InChIKeyDPAJNQDBCDOGSX-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.97
Rot. Bonds9

About [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate

[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 55481805) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate
PubChem CID55481805
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-20(27-26(31)22-13-7-3-8-14-22)17-25(30)32-19-24(29)28(23-15-9-4-10-16-23)18-21-11-5-2-6-12-21/h2-16,20H,17-19H2,1H3,(H,27,31)
InChIKeyDPAJNQDBCDOGSX-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl 3-benzamidobutanoate
CID 46819800
methyl 3-benzamidobutanoate
CID 10857046
4-N-benzyl-1-N-butan-2-yl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109044170
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
[2-(N-benzylanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484254
3-amino-N-benzyl-N-phenylbutanamide
CID 61260730
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
CID 46819830
5-(N-benzylanilino)-3-methyl-5-oxopentanoic acid
CID 11709377
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
[2-(N-benzylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55467802
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919
3,3,3-trichloropropyl 3-benzamidobutanoate
CID 54402612

Frequently Asked Questions

What is the IUPAC name of [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate (CID 55481805) is [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)N(Cc1ccccc1)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is DPAJNQDBCDOGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-20(27-26(31)22-13-7-3-8-14-22)17-25(30)32-19-24(29)28(23-15-9-4-10-16-23)18-21-11-5-2-6-12-21/h2-16,20H,17-19H2,1H3,(H,27,31).
What are the key properties of [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate?
[2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 430.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-benzylanilino)-2-oxoethyl] 3-benzamidobutanoate is sourced from PubChem (CID 55481805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).