2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one

C26H36N2O3 — CID 19363234

IUPAC2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one
SMILESCCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O
InChIInChI=1S/C26H36N2O3/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20/h9-14H,3-8,15-19,27H2,1-2H3
InChIKeyDUDPPAWJGXIQNA-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.61
Rot. Bonds13

About 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one

2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one (PubChem CID 19363234) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one
PubChem CID19363234
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one
SMILESCCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O
InChIInChI=1S/C26H36N2O3/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20/h9-14H,3-8,15-19,27H2,1-2H3
InChIKeyDUDPPAWJGXIQNA-UHFFFAOYSA-N
XLogP5.61
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one (CID 19363234) is 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one is CCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one?
The InChIKey is DUDPPAWJGXIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-3-5-7-17-30-24-14-13-22-23(25(24)31-18-8-6-4-2)19-28(26(22)29)16-15-20-9-11-21(27)12-10-20/h9-14H,3-8,15-19,27H2,1-2H3.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one?
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one has a molecular weight of 424.59 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one is sourced from PubChem (CID 19363234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).