2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile

C28H31N5O2 — CID 10838063

IUPAC2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIInChI=1S/C28H31N5O2/c1-30-11-13-32(14-12-30)27-8-4-6-22-9-10-24(19-25(22)27)35-21-28(34)33-17-15-31(16-18-33)26-7-3-2-5-23(26)20-29/h2-10,19H,11-18,21H2,1H3
InChIKeyNBZSOFCUUKJUJF-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile

2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile (PubChem CID 10838063) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile
PubChem CID10838063
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESCN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIInChI=1S/C28H31N5O2/c1-30-11-13-32(14-12-30)27-8-4-6-22-9-10-24(19-25(22)27)35-21-28(34)33-17-15-31(16-18-33)26-7-3-2-5-23(26)20-29/h2-10,19H,11-18,21H2,1H3
InChIKeyNBZSOFCUUKJUJF-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile (CID 10838063) is 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile is CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1.
What is the InChIKey of 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile?
The InChIKey is NBZSOFCUUKJUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-30-11-13-32(14-12-30)27-8-4-6-22-9-10-24(19-25(22)27)35-21-28(34)33-17-15-31(16-18-33)26-7-3-2-5-23(26)20-29/h2-10,19H,11-18,21H2,1H3.
What are the key properties of 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile?
2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyacetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10838063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).