3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione

C19H28N2O2 — CID 10087145

IUPAC3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(CCCCCCc2ccc(N)cc2)C1=O
InChIInChI=1S/C19H28N2O2/c1-2-13-21-18(22)14-16(19(21)23)8-6-4-3-5-7-15-9-11-17(20)12-10-15/h9-12,16H,2-8,13-14,20H2,1H3
InChIKeyIEXWYXLQTWLVMG-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.55
Rot. Bonds9

About 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione

3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione (PubChem CID 10087145) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione
PubChem CID10087145
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(CCCCCCc2ccc(N)cc2)C1=O
InChIInChI=1S/C19H28N2O2/c1-2-13-21-18(22)14-16(19(21)23)8-6-4-3-5-7-15-9-11-17(20)12-10-15/h9-12,16H,2-8,13-14,20H2,1H3
InChIKeyIEXWYXLQTWLVMG-UHFFFAOYSA-N
XLogP3.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione (CID 10087145) is 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(CCCCCCc2ccc(N)cc2)C1=O.
What is the InChIKey of 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione?
The InChIKey is IEXWYXLQTWLVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-13-21-18(22)14-16(19(21)23)8-6-4-3-5-7-15-9-11-17(20)12-10-15/h9-12,16H,2-8,13-14,20H2,1H3.
What are the key properties of 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione?
3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione has a molecular weight of 316.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-aminophenyl)hexyl]-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 10087145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).