2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone

C16H23IN2O — CID 62774040

IUPAC2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
SMILESCCC(C)N1CCN(CC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C16H23IN2O/c1-3-13(2)19-10-8-18(9-11-19)12-16(20)14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyGGANVGSHTTWEIQ-UHFFFAOYSA-N
MW386.28 g/mol
LogP2.89
Rot. Bonds5

About 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone

2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone (PubChem CID 62774040) has the molecular formula C16H23IN2O and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
PubChem CID62774040
Molecular FormulaC16H23IN2O
Molecular Weight386.28 g/mol
Exact Mass386.09
IUPAC Name2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
SMILESCCC(C)N1CCN(CC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C16H23IN2O/c1-3-13(2)19-10-8-18(9-11-19)12-16(20)14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyGGANVGSHTTWEIQ-UHFFFAOYSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone 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

2-(4-ethylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 61421640
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 112626508
1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774243
1-(4-methylphenyl)-2-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 69203034
2-(3,4-dimethylpyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 79188459
2-(4-butan-2-ylpiperazin-1-yl)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 62775217
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
CID 43218779
2-(3-hydroxypyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 62941898
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700
2-(3-hydroxy-4-methylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 102960303

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone (CID 62774040) is 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone is CCC(C)N1CCN(CC(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone?
The InChIKey is GGANVGSHTTWEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN2O/c1-3-13(2)19-10-8-18(9-11-19)12-16(20)14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone?
2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone has a molecular weight of 386.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 62774040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).