[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate

C21H21N3O4 — CID 46819586

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
SMILESCC(CC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)NC(=O)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(23-21(27)17-8-4-3-5-9-17)11-19(25)28-15(2)20(26)24-18-10-6-7-16(12-18)13-22/h3-10,12,14-15H,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBFBIWNWFQYAWRO-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.64
Rot. Bonds7

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate (PubChem CID 46819586) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
PubChem CID46819586
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
SMILESCC(CC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)NC(=O)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(23-21(27)17-8-4-3-5-9-17)11-19(25)28-15(2)20(26)24-18-10-6-7-16(12-18)13-22/h3-10,12,14-15H,11H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBFBIWNWFQYAWRO-UHFFFAOYSA-N
XLogP2.64
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882467
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate (CID 46819586) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate is CC(CC(=O)OC(C)C(=O)Nc1cccc(C#N)c1)NC(=O)c1ccccc1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
The InChIKey is BFBIWNWFQYAWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(23-21(27)17-8-4-3-5-9-17)11-19(25)28-15(2)20(26)24-18-10-6-7-16(12-18)13-22/h3-10,12,14-15H,11H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate has a molecular weight of 379.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate is sourced from PubChem (CID 46819586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).