N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide

C21H30N3O4+ — CID 7353559

IUPACN-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CNC(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-3-12-28-18-6-4-17(5-7-18)24-20(26)13-19(21(24)27)23-10-8-16(9-11-23)14-22-15(2)25/h4-7,16,19H,3,8-14H2,1-2H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyWJSQUMDDEBXKTQ-LJQANCHMSA-O
MW388.49 g/mol
LogP0.54
Rot. Bonds7

About N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide

N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide (PubChem CID 7353559) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
PubChem CID7353559
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC NameN-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
SMILESCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CNC(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-3-12-28-18-6-4-17(5-7-18)24-20(26)13-19(21(24)27)23-10-8-16(9-11-23)14-22-15(2)25/h4-7,16,19H,3,8-14H2,1-2H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyWJSQUMDDEBXKTQ-LJQANCHMSA-O
XLogP0.54
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7335658
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7381025
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7335650

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide (CID 7353559) is N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide is CCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CNC(C)=O)CC3)C2=O)cc1.
What is the InChIKey of N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide?
The InChIKey is WJSQUMDDEBXKTQ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-3-12-28-18-6-4-17(5-7-18)24-20(26)13-19(21(24)27)23-10-8-16(9-11-23)14-22-15(2)25/h4-7,16,19H,3,8-14H2,1-2H3,(H,22,25)/p+1/t19-/m1/s1.
What are the key properties of N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide?
N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide is sourced from PubChem (CID 7353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).