2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

C28H37N3O3 — CID 118729053

IUPAC2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H37N3O3/c32-24-13-11-22(12-14-24)21-30-19-15-23(16-20-30)29-17-7-3-1-2-4-8-18-31-27(33)25-9-5-6-10-26(25)28(31)34/h5-6,9-14,23,29,32H,1-4,7-8,15-21H2
InChIKeyJCIZQGGVQLJNSL-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.58
Rot. Bonds12

About 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (PubChem CID 118729053) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
PubChem CID118729053
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C28H37N3O3/c32-24-13-11-22(12-14-24)21-30-19-15-23(16-20-30)29-17-7-3-1-2-4-8-18-31-27(33)25-9-5-6-10-26(25)28(31)34/h5-6,9-14,23,29,32H,1-4,7-8,15-21H2
InChIKeyJCIZQGGVQLJNSL-UHFFFAOYSA-N
XLogP4.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (CID 118729053) is 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The InChIKey is JCIZQGGVQLJNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c32-24-13-11-22(12-14-24)21-30-19-15-23(16-20-30)29-17-7-3-1-2-4-8-18-31-27(33)25-9-5-6-10-26(25)28(31)34/h5-6,9-14,23,29,32H,1-4,7-8,15-21H2.
What are the key properties of 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione has a molecular weight of 463.62 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is sourced from PubChem (CID 118729053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).