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

C15H19Cl2N3O4 — CID 22741529

IUPAC2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride
SMILESCl.Cl.NCCNCCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C15H17N3O4.2ClH/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;2*1H
InChIKeyFJZIKLJTHIPBLI-UHFFFAOYSA-N
MW376.24 g/mol
LogP0.66
Rot. Bonds7

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

2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride (PubChem CID 22741529) has the molecular formula C15H19Cl2N3O4 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride
PubChem CID22741529
Molecular FormulaC15H19Cl2N3O4
Molecular Weight376.24 g/mol
Exact Mass375.08
IUPAC Name2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride
SMILESCl.Cl.NCCNCCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C15H17N3O4.2ClH/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;2*1H
InChIKeyFJZIKLJTHIPBLI-UHFFFAOYSA-N
XLogP0.66
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 50.66
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'}

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Related Compounds

2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 22741530
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 126233451
2-(butylamino)ethyl 3-ethoxybenzoate
CID 82532358
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126225047
2-(propylamino)ethyl 3-acetamidobenzoate
CID 82532761
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
2-(3-methylbutylamino)ethyl 3-chlorobenzoate
CID 82532030
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
2-(2,6-dichlorophenoxy)ethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204645
1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione;propane
CID 160652387

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride?
The IUPAC name of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride (CID 22741529) is 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride?
The canonical SMILES for 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is FJZIKLJTHIPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4.2ClH/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;2*1H.
What are the key properties of 2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride?
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride has a molecular weight of 376.24 g/mol, XLogP of 0.66, 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;dihydrochloride is sourced from PubChem (CID 22741529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).