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

C20H31N3O3+2 — CID 7380591

IUPAC[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC[NH+]3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-3-26-17-6-4-16(5-7-17)23-19(24)14-18(20(23)25)21-10-13-22-11-8-15(2)9-12-22/h4-7,15,18,21H,3,8-14H2,1-2H3/p+2/t18-/m1/s1
InChIKeyYZKGQBZYRBGZEF-GOSISDBHSA-P
MW361.49 g/mol
LogP-0.40
Rot. Bonds7

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

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium (PubChem CID 7380591) has the molecular formula C20H31N3O3+2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
PubChem CID7380591
Molecular FormulaC20H31N3O3+2
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC[NH+]3CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-3-26-17-6-4-16(5-7-17)23-19(24)14-18(20(23)25)21-10-13-22-11-8-15(2)9-12-22/h4-7,15,18,21H,3,8-14H2,1-2H3/p+2/t18-/m1/s1
InChIKeyYZKGQBZYRBGZEF-GOSISDBHSA-P
XLogP-0.40
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
CID 7057836
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057838
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
CID 7203847
(2,4-dichlorophenyl)methyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279544
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7448625
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
CID 6923624

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium?
The IUPAC name of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium (CID 7380591) is [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium.
What is the SMILES notation for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium?
The canonical SMILES for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium is CCOc1ccc(N2C(=O)C[C@@H]([NH2+]CC[NH+]3CCC(C)CC3)C2=O)cc1.
What is the InChIKey of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium?
The InChIKey is YZKGQBZYRBGZEF-GOSISDBHSA-P. The full InChI is InChI=1S/C20H29N3O3/c1-3-26-17-6-4-16(5-7-17)23-19(24)14-18(20(23)25)21-10-13-22-11-8-15(2)9-12-22/h4-7,15,18,21H,3,8-14H2,1-2H3/p+2/t18-/m1/s1.
What are the key properties of [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium?
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium has a molecular weight of 361.49 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium is sourced from PubChem (CID 7380591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).