2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate

C15H17N3O4 — CID 22741530

IUPAC2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESNCCNCCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C15H17N3O4/c16-6-7-17-8-9-22-15(21)11-2-1-3-12(10-11)18-13(19)4-5-14(18)20/h1-5,10,17H,6-9,16H2
InChIKeyOXPIWSLUNOVPEB-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.18
Rot. Bonds7

About 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate

2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 22741530) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID22741530
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
SMILESNCCNCCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C15H17N3O4/c16-6-7-17-8-9-22-15(21)11-2-1-3-12(10-11)18-13(19)4-5-14(18)20/h1-5,10,17H,6-9,16H2
InChIKeyOXPIWSLUNOVPEB-UHFFFAOYSA-N
XLogP-0.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate (CID 22741530) is 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate is NCCNCCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is OXPIWSLUNOVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c16-6-7-17-8-9-22-15(21)11-2-1-3-12(10-11)18-13(19)4-5-14(18)20/h1-5,10,17H,6-9,16H2.
What are the key properties of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate?
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 303.32 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 22741530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).