N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline

C22H25N5O2 — CID 22036521

IUPACN-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline
SMILESc1ccc(Nc2cccc(OCCOc3nccnc3N3CCNCC3)c2)cc1
InChIInChI=1S/C22H25N5O2/c1-2-5-18(6-3-1)26-19-7-4-8-20(17-19)28-15-16-29-22-21(24-9-10-25-22)27-13-11-23-12-14-27/h1-10,17,23,26H,11-16H2
InChIKeyACGODCRXECMQEP-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.09
Rot. Bonds8

About N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline

N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline (PubChem CID 22036521) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline.

Molecular Properties

Compound NameN-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline
PubChem CID22036521
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline
SMILESc1ccc(Nc2cccc(OCCOc3nccnc3N3CCNCC3)c2)cc1
InChIInChI=1S/C22H25N5O2/c1-2-5-18(6-3-1)26-19-7-4-8-20(17-19)28-15-16-29-22-21(24-9-10-25-22)27-13-11-23-12-14-27/h1-10,17,23,26H,11-16H2
InChIKeyACGODCRXECMQEP-UHFFFAOYSA-N
XLogP3.09
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline?
The IUPAC name of N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline (CID 22036521) is N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline.
What is the SMILES notation for N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline?
The canonical SMILES for N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline is c1ccc(Nc2cccc(OCCOc3nccnc3N3CCNCC3)c2)cc1.
What is the InChIKey of N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline?
The InChIKey is ACGODCRXECMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-5-18(6-3-1)26-19-7-4-8-20(17-19)28-15-16-29-22-21(24-9-10-25-22)27-13-11-23-12-14-27/h1-10,17,23,26H,11-16H2.
What are the key properties of N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline?
N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline has a molecular weight of 391.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]aniline is sourced from PubChem (CID 22036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).