2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide

C17H20N2O3 — CID 51086438

IUPAC2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide
SMILESN#CC(C(=O)CC1CCCO1)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H20N2O3/c18-12-15(16(20)11-14-7-4-10-22-14)17(21)19-9-8-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-11H2,(H,19,21)
InChIKeyOICOILGEOPUZKK-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.62
Rot. Bonds7

About 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide

2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide (PubChem CID 51086438) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide
PubChem CID51086438
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide
SMILESN#CC(C(=O)CC1CCCO1)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H20N2O3/c18-12-15(16(20)11-14-7-4-10-22-14)17(21)19-9-8-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-11H2,(H,19,21)
InChIKeyOICOILGEOPUZKK-UHFFFAOYSA-N
XLogP1.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
(2S)-2-amino-N-[2-(oxolan-2-yl)ethyl]-4-phenylbutanamide
CID 104984102
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8561650
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
N-[2-(3-methylphenyl)ethyl]-2-(oxan-2-yl)acetamide
CID 110627806
2-(4-chlorophenyl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155523
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 135708434
(2S)-2-cyano-3-[2-(difluoromethoxy)phenyl]-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 98449581
5-oxo-1-(oxolan-2-ylmethyl)-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113182664

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide?
The IUPAC name of 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide (CID 51086438) is 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide is N#CC(C(=O)CC1CCCO1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide?
The InChIKey is OICOILGEOPUZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-12-15(16(20)11-14-7-4-10-22-14)17(21)19-9-8-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-11H2,(H,19,21).
What are the key properties of 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide?
2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide has a molecular weight of 300.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-4-(oxolan-2-yl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 51086438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).