[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate

C20H20N2O4 — CID 4105458

IUPAC[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-2-3-8-18(23)26-15-11-9-14(10-12-15)21-13-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-7,9-12,21H,2-3,8,13H2,1H3
InChIKeyKSKXSQZCYPNYQO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.45
Rot. Bonds7

About [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate

[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate (PubChem CID 4105458) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
PubChem CID4105458
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-2-3-8-18(23)26-15-11-9-14(10-12-15)21-13-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-7,9-12,21H,2-3,8,13H2,1H3
InChIKeyKSKXSQZCYPNYQO-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
CID 708373
2-[(4-hexylanilino)methyl]isoindole-1,3-dione
CID 3095699
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670574
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate?
The IUPAC name of [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate (CID 4105458) is [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate.
What is the SMILES notation for [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate?
The canonical SMILES for [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate is CCCCC(=O)Oc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate?
The InChIKey is KSKXSQZCYPNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-3-8-18(23)26-15-11-9-14(10-12-15)21-13-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-7,9-12,21H,2-3,8,13H2,1H3.
What are the key properties of [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate?
[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate has a molecular weight of 352.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate is sourced from PubChem (CID 4105458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).