N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide

C21H29N3O4 — CID 3060275

IUPACN-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCCCCCN1CCN(Cc2ccc(N(C(C)=O)C(C)=O)cc2)C(=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-4-5-6-7-12-22-13-14-23(21(28)20(22)27)15-18-8-10-19(11-9-18)24(16(2)25)17(3)26/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVKRFFQFUQUAIST-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.34
Rot. Bonds8

About N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide

N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide (PubChem CID 3060275) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide
PubChem CID3060275
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCCCCCN1CCN(Cc2ccc(N(C(C)=O)C(C)=O)cc2)C(=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-4-5-6-7-12-22-13-14-23(21(28)20(22)27)15-18-8-10-19(11-9-18)24(16(2)25)17(3)26/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVKRFFQFUQUAIST-UHFFFAOYSA-N
XLogP2.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
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 N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide (CID 3060275) is N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide is CCCCCCN1CCN(Cc2ccc(N(C(C)=O)C(C)=O)cc2)C(=O)C1=O.
What is the InChIKey of N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide?
The InChIKey is VKRFFQFUQUAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-5-6-7-12-22-13-14-23(21(28)20(22)27)15-18-8-10-19(11-9-18)24(16(2)25)17(3)26/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide?
N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 3060275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).