2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione

C22H26N2O4 — CID 162676864

IUPAC2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione
SMILESCOc1cc(CNCCCCCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIInChI=1S/C22H26N2O4/c1-28-20-14-16(10-11-19(20)25)15-23-12-6-2-3-7-13-24-21(26)17-8-4-5-9-18(17)22(24)27/h4-5,8-11,14,23,25H,2-3,6-7,12-13,15H2,1H3
InChIKeyNJJXTCJVKOCPOK-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.35
Rot. Bonds10

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

2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione (PubChem CID 162676864) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione
PubChem CID162676864
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione
SMILESCOc1cc(CNCCCCCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIInChI=1S/C22H26N2O4/c1-28-20-14-16(10-11-19(20)25)15-23-12-6-2-3-7-13-24-21(26)17-8-4-5-9-18(17)22(24)27/h4-5,8-11,14,23,25H,2-3,6-7,12-13,15H2,1H3
InChIKeyNJJXTCJVKOCPOK-UHFFFAOYSA-N
XLogP3.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.35
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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Related Compounds

Nonivamide
CID 2998
N-Vanillyloctanamide
CID 5316427
N-Vanillyldecanamide
CID 169252
Cdc-801
CID 9844338
Undecenovanillylamide
CID 160785
Vitedoamine B
CID 44478947
N-((4-Hydroxy-3-methoxyphenyl)methyl)undecanamide
CID 206278
N-[2-(4-hydroxyphenyl)ethyl]-3,4-dipentoxybenzamide
CID 19363251
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
2-(1,3-Benzodioxol-5-ylmethyl)isoindole-1,3-dione
CID 714424
Vitedoamine A
CID 11348702
N-(2-(3,4-dimethoxyphenyl)ethyl)benzamide
CID 272506

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione (CID 162676864) is 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione is COc1cc(CNCCCCCCN2C(=O)c3ccccc3C2=O)ccc1O.
What is the InChIKey of 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione?
The InChIKey is NJJXTCJVKOCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-28-20-14-16(10-11-19(20)25)15-23-12-6-2-3-7-13-24-21(26)17-8-4-5-9-18(17)22(24)27/h4-5,8-11,14,23,25H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione?
2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione has a molecular weight of 382.46 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 162676864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).