[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium

C18H24N3O4+ — CID 6923624

IUPAC[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCCCNC3=O)C2=O)cc1
InChIInChI=1S/C18H23N3O4/c1-2-25-13-8-6-12(7-9-13)21-16(22)11-15(18(21)24)20-14-5-3-4-10-19-17(14)23/h6-9,14-15,20H,2-5,10-11H2,1H3,(H,19,23)/p+1/t14-,15-/m1/s1
InChIKeyXOOGBNBOJXIBTL-HUUCEWRRSA-O
MW346.41 g/mol
LogP-0.05
Rot. Bonds5

About [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium (PubChem CID 6923624) has the molecular formula C18H24N3O4+ and a molecular weight of 346.41 g/mol. Its IUPAC name is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium.

Molecular Properties

Compound Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
PubChem CID6923624
Molecular FormulaC18H24N3O4+
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCCCNC3=O)C2=O)cc1
InChIInChI=1S/C18H23N3O4/c1-2-25-13-8-6-12(7-9-13)21-16(22)11-15(18(21)24)20-14-5-3-4-10-19-17(14)23/h6-9,14-15,20H,2-5,10-11H2,1H3,(H,19,23)/p+1/t14-,15-/m1/s1
InChIKeyXOOGBNBOJXIBTL-HUUCEWRRSA-O
XLogP-0.05
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium with MolForge

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Related Compounds

(3R)-1-(4-ethoxyphenyl)-3-[[(3S)-2-oxopiperidin-3-yl]amino]pyrrolidine-2,5-dione
CID 755852
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
cyclopentyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4744551
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
(2,4-dichlorophenyl)methyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279544
cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 7474645
(3R)-1-(4-ethoxyphenyl)-3-[(2R)-2-methylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 6544255
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
CID 7380591
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057838

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium?
The IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium (CID 6923624) is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium.
What is the SMILES notation for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium?
The canonical SMILES for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium is CCOc1ccc(N2C(=O)C[C@@H]([NH2+][C@@H]3CCCCNC3=O)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium?
The InChIKey is XOOGBNBOJXIBTL-HUUCEWRRSA-O. The full InChI is InChI=1S/C18H23N3O4/c1-2-25-13-8-6-12(7-9-13)21-16(22)11-15(18(21)24)20-14-5-3-4-10-19-17(14)23/h6-9,14-15,20H,2-5,10-11H2,1H3,(H,19,23)/p+1/t14-,15-/m1/s1.
What are the key properties of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium?
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium has a molecular weight of 346.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium is sourced from PubChem (CID 6923624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).