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

C24H29N3O4 — CID 15175427

IUPAC2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3
InChIKeyVJRNISIIDOMGSQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.32
Rot. Bonds12

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

2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione (PubChem CID 15175427) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione
PubChem CID15175427
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3
InChIKeyVJRNISIIDOMGSQ-UHFFFAOYSA-N
XLogP4.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.32
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(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione (CID 15175427) is 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione is CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCCc1ccccc1.
What is the InChIKey of 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
The InChIKey is VJRNISIIDOMGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-25(16-9-12-19-10-5-3-6-11-19)15-7-4-8-17-26-23(28)21-14-13-20(27(30)31)18-22(21)24(26)29/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17H2,1H3.
What are the key properties of 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione?
2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione has a molecular weight of 423.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(3-phenylpropyl)amino]pentyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 15175427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).