2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide

C18H24FN3O4 — CID 53005715

IUPAC2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide
SMILESCCC(C(=O)NCCOC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H24FN3O4/c1-3-15(16(23)20-8-11-26-2)22-10-9-21(17(24)18(22)25)12-13-4-6-14(19)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,20,23)
InChIKeyWGQCAIKALVLQJP-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.54
Rot. Bonds8

About 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide (PubChem CID 53005715) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide
PubChem CID53005715
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide
SMILESCCC(C(=O)NCCOC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C18H24FN3O4/c1-3-15(16(23)20-8-11-26-2)22-10-9-21(17(24)18(22)25)12-13-4-6-14(19)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,20,23)
InChIKeyWGQCAIKALVLQJP-UHFFFAOYSA-N
XLogP0.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide (CID 53005715) is 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide is CCC(C(=O)NCCOC)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide?
The InChIKey is WGQCAIKALVLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4/c1-3-15(16(23)20-8-11-26-2)22-10-9-21(17(24)18(22)25)12-13-4-6-14(19)7-5-13/h4-7,15H,3,8-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide?
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide has a molecular weight of 365.41 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 53005715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).