1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione

C22H32N4O3 — CID 53135459

IUPAC1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
SMILESCC(C)N1CCN(C(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)23-9-11-24(12-10-23)20(27)19-7-5-18(6-8-19)15-25-13-14-26(17(3)4)22(29)21(25)28/h5-8,16-17H,9-15H2,1-4H3
InChIKeyXMLNWXAOMDGUQE-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.43
Rot. Bonds5

About 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione

1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione (PubChem CID 53135459) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
PubChem CID53135459
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione
SMILESCC(C)N1CCN(C(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)CC1
InChIInChI=1S/C22H32N4O3/c1-16(2)23-9-11-24(12-10-23)20(27)19-7-5-18(6-8-19)15-25-13-14-26(17(3)4)22(29)21(25)28/h5-8,16-17H,9-15H2,1-4H3
InChIKeyXMLNWXAOMDGUQE-UHFFFAOYSA-N
XLogP1.43
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135457
1-[[4-(3-methylpiperidine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135470
1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 95092844
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422
N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 53135445
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
1-ethyl-4-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 53135726
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
[4-(anilinomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10476655
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
CID 143452875
CID 143452875

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione (CID 53135459) is 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione is CC(C)N1CCN(C(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is XMLNWXAOMDGUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(2)23-9-11-24(12-10-23)20(27)19-7-5-18(6-8-19)15-25-13-14-26(17(3)4)22(29)21(25)28/h5-8,16-17H,9-15H2,1-4H3.
What are the key properties of 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione?
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 400.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 53135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).