2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline

C21H22F2N4 — CID 171061362

IUPAC2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline
SMILESFc1ccc(F)c(NCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C21H22F2N4/c22-17-5-6-19(23)20(15-17)24-9-10-26-11-13-27(14-12-26)21-18-4-2-1-3-16(18)7-8-25-21/h1-8,15,24H,9-14H2
InChIKeyMZWSESLNFHJBKI-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.75
Rot. Bonds5

About 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline

2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline (PubChem CID 171061362) has the molecular formula C21H22F2N4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline
PubChem CID171061362
Molecular FormulaC21H22F2N4
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline
SMILESFc1ccc(F)c(NCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C21H22F2N4/c22-17-5-6-19(23)20(15-17)24-9-10-26-11-13-27(14-12-26)21-18-4-2-1-3-16(18)7-8-25-21/h1-8,15,24H,9-14H2
InChIKeyMZWSESLNFHJBKI-UHFFFAOYSA-N
XLogP3.75
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline (CID 171061362) is 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline is Fc1ccc(F)c(NCCN2CCN(c3nccc4ccccc34)CC2)c1.
What is the InChIKey of 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline?
The InChIKey is MZWSESLNFHJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4/c22-17-5-6-19(23)20(15-17)24-9-10-26-11-13-27(14-12-26)21-18-4-2-1-3-16(18)7-8-25-21/h1-8,15,24H,9-14H2.
What are the key properties of 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline?
2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline has a molecular weight of 368.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 171061362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).