1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone

C22H33N5O — CID 143404331

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESC/N=C/c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)cc1
InChIInChI=1S/C22H33N5O/c1-23-17-19-5-7-21(8-6-19)25-11-9-24(10-12-25)18-22(28)27-15-13-26(14-16-27)20-3-2-4-20/h5-8,17,20H,2-4,9-16,18H2,1H3/b23-17+
InChIKeyDXKJRDXHOGWHLU-HAVVHWLPSA-N
MW383.54 g/mol
LogP1.55
Rot. Bonds5

About 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 143404331) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID143404331
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESC/N=C/c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)cc1
InChIInChI=1S/C22H33N5O/c1-23-17-19-5-7-21(8-6-19)25-11-9-24(10-12-25)18-22(28)27-15-13-26(14-16-27)20-3-2-4-20/h5-8,17,20H,2-4,9-16,18H2,1H3/b23-17+
InChIKeyDXKJRDXHOGWHLU-HAVVHWLPSA-N
XLogP1.55
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone (CID 143404331) is 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone is C/N=C/c1ccc(N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)cc1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is DXKJRDXHOGWHLU-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H33N5O/c1-23-17-19-5-7-21(8-6-19)25-11-9-24(10-12-25)18-22(28)27-15-13-26(14-16-27)20-3-2-4-20/h5-8,17,20H,2-4,9-16,18H2,1H3/b23-17+.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 383.54 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143404331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).