N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline

C26H29F2N3 — CID 11091108

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline
SMILESFc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29F2N3/c27-23-7-11-25(12-8-23)31(26-13-9-24(28)10-14-26)16-4-15-29-17-19-30(20-18-29)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2
InChIKeyXGYOTQXZXBRBNG-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.31
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline (PubChem CID 11091108) has the molecular formula C26H29F2N3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline
PubChem CID11091108
Molecular FormulaC26H29F2N3
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline
SMILESFc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29F2N3/c27-23-7-11-25(12-8-23)31(26-13-9-24(28)10-14-26)16-4-15-29-17-19-30(20-18-29)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2
InChIKeyXGYOTQXZXBRBNG-UHFFFAOYSA-N
XLogP5.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline (CID 11091108) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline is Fc1ccc(N(CCCN2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline?
The InChIKey is XGYOTQXZXBRBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3/c27-23-7-11-25(12-8-23)31(26-13-9-24(28)10-14-26)16-4-15-29-17-19-30(20-18-29)21-22-5-2-1-3-6-22/h1-3,5-14H,4,15-21H2.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline has a molecular weight of 421.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-fluoro-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 11091108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).