5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline

C22H24IN3 — CID 57444355

IUPAC5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cccc(I)c4)CC3)cccc2n1
InChIInChI=1S/C22H24IN3/c1-17-8-9-20-21(24-17)6-3-7-22(20)26-14-12-25(13-15-26)11-10-18-4-2-5-19(23)16-18/h2-9,16H,10-15H2,1H3
InChIKeyWFTCRKSFCOOZOU-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.51
Rot. Bonds4

About 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline

5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline (PubChem CID 57444355) has the molecular formula C22H24IN3 and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
PubChem CID57444355
Molecular FormulaC22H24IN3
Molecular Weight457.36 g/mol
Exact Mass457.10
IUPAC Name5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cccc(I)c4)CC3)cccc2n1
InChIInChI=1S/C22H24IN3/c1-17-8-9-20-21(24-17)6-3-7-22(20)26-14-12-25(13-15-26)11-10-18-4-2-5-19(23)16-18/h2-9,16H,10-15H2,1H3
InChIKeyWFTCRKSFCOOZOU-UHFFFAOYSA-N
XLogP4.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline (CID 57444355) is 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline is Cc1ccc2c(N3CCN(CCc4cccc(I)c4)CC3)cccc2n1.
What is the InChIKey of 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The InChIKey is WFTCRKSFCOOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3/c1-17-8-9-20-21(24-17)6-3-7-22(20)26-14-12-25(13-15-26)11-10-18-4-2-5-19(23)16-18/h2-9,16H,10-15H2,1H3.
What are the key properties of 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline has a molecular weight of 457.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 57444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).