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

C13H17IN2O — CID 79505899

IUPAC(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(I)c2)CCN1
InChIInChI=1S/C13H17IN2O/c1-13(2)9-16(7-6-15-13)12(17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyAGOHNMFOGDEQAQ-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.12
Rot. Bonds1

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

(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone (PubChem CID 79505899) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
PubChem CID79505899
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(I)c2)CCN1
InChIInChI=1S/C13H17IN2O/c1-13(2)9-16(7-6-15-13)12(17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyAGOHNMFOGDEQAQ-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
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 (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone (CID 79505899) is (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone is CC1(C)CN(C(=O)c2cccc(I)c2)CCN1.
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone?
The InChIKey is AGOHNMFOGDEQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-13(2)9-16(7-6-15-13)12(17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3.
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone?
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone has a molecular weight of 344.20 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 79505899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).