N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide

C20H27N3O4 — CID 136513745

IUPACN-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide
SMILESCC(=O)NCCNC(=O)CCC(=O)N1CCCC1CC(=O)c1ccccc1
InChIInChI=1S/C20H27N3O4/c1-15(24)21-11-12-22-19(26)9-10-20(27)23-13-5-8-17(23)14-18(25)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,24)(H,22,26)
InChIKeyLIEQQOKTRYAJSN-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.28
Rot. Bonds9

About N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide

N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide (PubChem CID 136513745) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide
PubChem CID136513745
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide
SMILESCC(=O)NCCNC(=O)CCC(=O)N1CCCC1CC(=O)c1ccccc1
InChIInChI=1S/C20H27N3O4/c1-15(24)21-11-12-22-19(26)9-10-20(27)23-13-5-8-17(23)14-18(25)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,24)(H,22,26)
InChIKeyLIEQQOKTRYAJSN-UHFFFAOYSA-N
XLogP1.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
3-(furan-3-yl)-1-(2-phenacylpyrrolidin-1-yl)propan-1-one
CID 136513747
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
CID 96533586
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
N-(3-acetamidopropyl)-5-oxo-5-phenylpentanamide
CID 110354627
1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
CID 97320578
2-acetamido-N-[2-[(2R)-2-benzylpiperidin-1-yl]-2-oxoethyl]acetamide
CID 95286390
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
CID 110619138
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide?
The IUPAC name of N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide (CID 136513745) is N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide is CC(=O)NCCNC(=O)CCC(=O)N1CCCC1CC(=O)c1ccccc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide?
The InChIKey is LIEQQOKTRYAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15(24)21-11-12-22-19(26)9-10-20(27)23-13-5-8-17(23)14-18(25)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,24)(H,22,26).
What are the key properties of N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide?
N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide has a molecular weight of 373.45 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-oxo-4-(2-phenacylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 136513745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).