3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one

C15H19I2N2O2- — CID 163901609

IUPAC3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one
SMILESCC(=O)c1ccc(N2CCN(CCC(=O)[I-]I)CC2)cc1
InChIInChI=1S/C15H19I2N2O2/c1-12(20)13-2-4-14(5-3-13)19-10-8-18(9-11-19)7-6-15(21)17-16/h2-5H,6-11H2,1H3/q-1
InChIKeyXWBSNHZSCSCCGU-UHFFFAOYSA-N
MW513.14 g/mol
LogP-0.63
Rot. Bonds6

About 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one

3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one (PubChem CID 163901609) has the molecular formula C15H19I2N2O2- and a molecular weight of 513.14 g/mol. Its IUPAC name is 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one.

Molecular Properties

Compound Name3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one
PubChem CID163901609
Molecular FormulaC15H19I2N2O2-
Molecular Weight513.14 g/mol
Exact Mass512.95
IUPAC Name3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one
SMILESCC(=O)c1ccc(N2CCN(CCC(=O)[I-]I)CC2)cc1
InChIInChI=1S/C15H19I2N2O2/c1-12(20)13-2-4-14(5-3-13)19-10-8-18(9-11-19)7-6-15(21)17-16/h2-5H,6-11H2,1H3/q-1
InChIKeyXWBSNHZSCSCCGU-UHFFFAOYSA-N
XLogP-0.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]phenyl]ethanone
CID 91843582
1-[4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenyl]ethanone
CID 8591809
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
1-[4-(4,4-diethylpiperidin-1-yl)phenyl]ethanone
CID 63158758
N'-[2-(4-acetylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7891748
1-[4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]phenyl]ethanone
CID 91835458
1-[4-[4-[(1,4-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 77087014
1-[4-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1376472

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one?
The IUPAC name of 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one (CID 163901609) is 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one.
What is the SMILES notation for 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one?
The canonical SMILES for 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one is CC(=O)c1ccc(N2CCN(CCC(=O)[I-]I)CC2)cc1.
What is the InChIKey of 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one?
The InChIKey is XWBSNHZSCSCCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I2N2O2/c1-12(20)13-2-4-14(5-3-13)19-10-8-18(9-11-19)7-6-15(21)17-16/h2-5H,6-11H2,1H3/q-1.
What are the key properties of 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one?
3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one has a molecular weight of 513.14 g/mol, XLogP of -0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylphenyl)piperazin-1-yl]-1-iodoiodanuidylpropan-1-one is sourced from PubChem (CID 163901609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).