[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

C22H26N2O4 — CID 55318942

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-4-15(2)18-12-8-9-13-19(18)24-21(26)16(3)28-20(25)14-23-22(27)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyFJVGRSCZAQQGLN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds8

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 55318942) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID55318942
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-4-15(2)18-12-8-9-13-19(18)24-21(26)16(3)28-20(25)14-23-22(27)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyFJVGRSCZAQQGLN-UHFFFAOYSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662703
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662339
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7709454
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
CID 7889644
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 5167095
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 7825807
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate (CID 55318942) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is FJVGRSCZAQQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-15(2)18-12-8-9-13-19(18)24-21(26)16(3)28-20(25)14-23-22(27)17-10-6-5-7-11-17/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 382.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 55318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).