(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone

C13H17IN2O — CID 63862421

IUPAC(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(I)cc2)CC(C)N1
InChIInChI=1S/C13H17IN2O/c1-9-7-16(8-10(2)15-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyQPENZPPROVEGOC-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.11
Rot. Bonds1

About (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone

(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone (PubChem CID 63862421) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone
PubChem CID63862421
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(I)cc2)CC(C)N1
InChIInChI=1S/C13H17IN2O/c1-9-7-16(8-10(2)15-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyQPENZPPROVEGOC-UHFFFAOYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone?
The IUPAC name of (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone (CID 63862421) is (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone.
What is the SMILES notation for (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone?
The canonical SMILES for (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone is CC1CN(C(=O)c2ccc(I)cc2)CC(C)N1.
What is the InChIKey of (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone?
The InChIKey is QPENZPPROVEGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-9-7-16(8-10(2)15-9)13(17)11-3-5-12(14)6-4-11/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone?
(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone has a molecular weight of 344.20 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone is sourced from PubChem (CID 63862421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).