2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione

C26H32N2O3 — CID 142770382

IUPAC2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCNCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H32N2O3/c29-24-22-12-6-7-13-23(22)25(30)28(24)17-9-2-1-8-16-27-20-26(14-18-31-19-15-26)21-10-4-3-5-11-21/h3-7,10-13,27H,1-2,8-9,14-20H2
InChIKeyJUAOLENSASRTDB-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.18
Rot. Bonds10

About 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione

2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione (PubChem CID 142770382) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione
PubChem CID142770382
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCNCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H32N2O3/c29-24-22-12-6-7-13-23(22)25(30)28(24)17-9-2-1-8-16-27-20-26(14-18-31-19-15-26)21-10-4-3-5-11-21/h3-7,10-13,27H,1-2,8-9,14-20H2
InChIKeyJUAOLENSASRTDB-UHFFFAOYSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
4-(1,3-dioxoisoindol-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]butanamide
CID 90534141
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 55863240
3-(1,3-dioxoisoindol-2-yl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]propanamide
CID 110292740
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(1,3-dioxoisoindol-2-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 41288066
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856328
1-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]cyclopropane-1-carboxamide
CID 119783908
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione (CID 142770382) is 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCNCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione?
The InChIKey is JUAOLENSASRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-24-22-12-6-7-13-23(22)25(30)28(24)17-9-2-1-8-16-27-20-26(14-18-31-19-15-26)21-10-4-3-5-11-21/h3-7,10-13,27H,1-2,8-9,14-20H2.
What are the key properties of 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione?
2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione has a molecular weight of 420.55 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-phenyloxan-4-yl)methylamino]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 142770382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).