4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one

C28H38N4O2 — CID 166684605

IUPAC4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(OCc3ccc(CN4CCN(CCNC5CCCCC5)CC4)cc3)cccc21
InChIInChI=1S/C28H38N4O2/c33-28-25-7-4-8-27(26(25)19-30-28)34-21-23-11-9-22(10-12-23)20-32-17-15-31(16-18-32)14-13-29-24-5-2-1-3-6-24/h4,7-12,24,29H,1-3,5-6,13-21H2,(H,30,33)
InChIKeyKDBBOAJXADWAJT-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.55
Rot. Bonds9

About 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one

4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 166684605) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID166684605
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(OCc3ccc(CN4CCN(CCNC5CCCCC5)CC4)cc3)cccc21
InChIInChI=1S/C28H38N4O2/c33-28-25-7-4-8-27(26(25)19-30-28)34-21-23-11-9-22(10-12-23)20-32-17-15-31(16-18-32)14-13-29-24-5-2-1-3-6-24/h4,7-12,24,29H,1-3,5-6,13-21H2,(H,30,33)
InChIKeyKDBBOAJXADWAJT-UHFFFAOYSA-N
XLogP3.55
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one (CID 166684605) is 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2c(OCc3ccc(CN4CCN(CCNC5CCCCC5)CC4)cc3)cccc21.
What is the InChIKey of 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is KDBBOAJXADWAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c33-28-25-7-4-8-27(26(25)19-30-28)34-21-23-11-9-22(10-12-23)20-32-17-15-31(16-18-32)14-13-29-24-5-2-1-3-6-24/h4,7-12,24,29H,1-3,5-6,13-21H2,(H,30,33).
What are the key properties of 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one?
4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 462.64 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166684605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).