2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione

C23H27N3O4 — CID 15175426

IUPAC2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3
InChIKeyAHKHRKAACFDJEC-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.93
Rot. Bonds11

About 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione

2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione (PubChem CID 15175426) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione
PubChem CID15175426
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3
InChIKeyAHKHRKAACFDJEC-UHFFFAOYSA-N
XLogP3.93
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione (CID 15175426) is 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione is CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCc1ccccc1.
What is the InChIKey of 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The InChIKey is AHKHRKAACFDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-24(16-13-18-9-5-3-6-10-18)14-7-4-8-15-25-22(27)20-12-11-19(26(29)30)17-21(20)23(25)28/h3,5-6,9-12,17H,2,4,7-8,13-16H2,1H3.
What are the key properties of 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(2-phenylethyl)amino]pentyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15175426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).