1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione

C15H18ClIN2O2 — CID 107640281

IUPAC1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Cl)cc1I
InChIInChI=1S/C15H18ClIN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20)
InChIKeyNCTZMQLIJVTGNQ-UHFFFAOYSA-N
MW420.68 g/mol
LogP3.21
Rot. Bonds2

About 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione

1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 107640281) has the molecular formula C15H18ClIN2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID107640281
Molecular FormulaC15H18ClIN2O2
Molecular Weight420.68 g/mol
Exact Mass420.01
IUPAC Name1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Cl)cc1I
InChIInChI=1S/C15H18ClIN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20)
InChIKeyNCTZMQLIJVTGNQ-UHFFFAOYSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-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

3,3-dimethyl-1-(2-methylphenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64959285
1-(2-bromo-5-methylphenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 82749872
1-(4-bromo-3-fluorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 65429760
1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64963404
6-ethyl-1-(4-fluoro-2-iodophenyl)-3,3-dimethylpiperazine-2,5-dione
CID 79771426
3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107640940
1-(4-bromo-2-chlorophenyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64963273
5-chloro-1-(2,4-dichlorophenyl)-3,3-dimethylpyrrolidine-2,4-dione
CID 70538548
3,3-dimethyl-1-[(2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64900825
1-(4-chloro-2-iodophenyl)imidazolidine-2,4-dione
CID 107640384
3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione
CID 79761878
7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 167776038

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (CID 107640281) is 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is CC(C)C1C(=O)NC(C)(C)C(=O)N1c1ccc(Cl)cc1I.
What is the InChIKey of 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is NCTZMQLIJVTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN2O2/c1-8(2)12-13(20)18-15(3,4)14(21)19(12)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20).
What are the key properties of 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 420.68 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).