5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione

C20H24N2O3 — CID 21401296

IUPAC5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione
SMILESCCCCNc1c2c(c3ccccc3c1OCCCC)C(=O)NC2=O
InChIInChI=1S/C20H24N2O3/c1-3-5-11-21-17-16-15(19(23)22-20(16)24)13-9-7-8-10-14(13)18(17)25-12-6-4-2/h7-10,21H,3-6,11-12H2,1-2H3,(H,22,23,24)
InChIKeyVEIYLFYBEYYIJX-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.11
Rot. Bonds8

About 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione

5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione (PubChem CID 21401296) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione
PubChem CID21401296
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione
SMILESCCCCNc1c2c(c3ccccc3c1OCCCC)C(=O)NC2=O
InChIInChI=1S/C20H24N2O3/c1-3-5-11-21-17-16-15(19(23)22-20(16)24)13-9-7-8-10-14(13)18(17)25-12-6-4-2/h7-10,21H,3-6,11-12H2,1-2H3,(H,22,23,24)
InChIKeyVEIYLFYBEYYIJX-UHFFFAOYSA-N
XLogP4.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione?
The IUPAC name of 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione (CID 21401296) is 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione?
The canonical SMILES for 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione is CCCCNc1c2c(c3ccccc3c1OCCCC)C(=O)NC2=O.
What is the InChIKey of 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione?
The InChIKey is VEIYLFYBEYYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-5-11-21-17-16-15(19(23)22-20(16)24)13-9-7-8-10-14(13)18(17)25-12-6-4-2/h7-10,21H,3-6,11-12H2,1-2H3,(H,22,23,24).
What are the key properties of 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione?
5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 21401296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).