[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate

C22H25N3O4 — CID 22443992

IUPAC[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
SMILESNCCCN1CCN(OC(=O)CC(c2ccccc2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H25N3O4/c23-12-7-13-24-14-15-25(22(28)21(24)27)29-20(26)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2
InChIKeySVXHVAKAKGIUAV-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.69
Rot. Bonds8

About [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate

[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate (PubChem CID 22443992) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
PubChem CID22443992
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate
SMILESNCCCN1CCN(OC(=O)CC(c2ccccc2)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C22H25N3O4/c23-12-7-13-24-14-15-25(22(28)21(24)27)29-20(26)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2
InChIKeySVXHVAKAKGIUAV-UHFFFAOYSA-N
XLogP1.69
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The IUPAC name of [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate (CID 22443992) is [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate.
What is the SMILES notation for [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The canonical SMILES for [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate is NCCCN1CCN(OC(=O)CC(c2ccccc2)c2ccccc2)C(=O)C1=O.
What is the InChIKey of [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
The InChIKey is SVXHVAKAKGIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c23-12-7-13-24-14-15-25(22(28)21(24)27)29-20(26)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2.
What are the key properties of [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate?
[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate has a molecular weight of 395.46 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl] 3,3-diphenylpropanoate is sourced from PubChem (CID 22443992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).