1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione

C13H15IN2O2 — CID 65491575

IUPAC1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C13H15IN2O2/c1-13(2)12(18)16(8-11(17)15-13)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,17)
InChIKeyXZVSTNXMGSAEDD-UHFFFAOYSA-N
MW358.18 g/mol
LogP1.53
Rot. Bonds2

About 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione

1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione (PubChem CID 65491575) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione
PubChem CID65491575
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Name1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)NC(=O)CN(Cc2ccc(I)cc2)C1=O
InChIInChI=1S/C13H15IN2O2/c1-13(2)12(18)16(8-11(17)15-13)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,17)
InChIKeyXZVSTNXMGSAEDD-UHFFFAOYSA-N
XLogP1.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]piperazine-2,5-dione
CID 82872174
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64878842
9-[(4-methylphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64880018
3,3-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702123
3,3-dimethyl-1-propylpiperazine-2,5-dione
CID 64881118
1-[(3-ethyl-2-pyridinyl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 82745136
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3,3-dimethylpiperazine-2,5-dione
CID 64879027
1-[(4-bromothiophen-2-yl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64880927
1-[(6-methoxy-2-pyridinyl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64879597
3,3-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
CID 64968288
1-[2-(3-fluorophenyl)ethyl]-3,3-dimethylpiperazine-2,5-dione
CID 64961037
1-[(4-iodophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 65491574

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione (CID 65491575) is 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione is CC1(C)NC(=O)CN(Cc2ccc(I)cc2)C1=O.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is XZVSTNXMGSAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-13(2)12(18)16(8-11(17)15-13)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione?
1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 358.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 65491575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).