4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline

C19H26N4 — CID 164608999

IUPAC4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline
SMILESNc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H26N4/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16,20H2
InChIKeyPGTMRNBGCGSJFJ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.81
Rot. Bonds6

About 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline

4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline (PubChem CID 164608999) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline.

Molecular Properties

Compound Name4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline
PubChem CID164608999
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline
SMILESNc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H26N4/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16,20H2
InChIKeyPGTMRNBGCGSJFJ-UHFFFAOYSA-N
XLogP2.81
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline?
The IUPAC name of 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline (CID 164608999) is 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline.
What is the SMILES notation for 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline?
The canonical SMILES for 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline is Nc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline?
The InChIKey is PGTMRNBGCGSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c20-18-9-7-17(8-10-18)5-2-4-12-22-13-15-23(16-14-22)19-6-1-3-11-21-19/h1,3,6-11H,2,4-5,12-16,20H2.
What are the key properties of 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline?
4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline has a molecular weight of 310.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]aniline is sourced from PubChem (CID 164608999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).