benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

C24H31N2O3+ — CID 7329798

IUPACbenzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H]([NH+](C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H30N2O3/c1-3-4-5-9-16-29-21-14-12-20(13-15-21)26-23(27)17-22(24(26)28)25(2)18-19-10-7-6-8-11-19/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3/p+1/t22-/m0/s1
InChIKeyXCSZWJQIASJREB-QFIPXVFZSA-O
MW395.52 g/mol
LogP2.99
Rot. Bonds10

About benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (PubChem CID 7329798) has the molecular formula C24H31N2O3+ and a molecular weight of 395.52 g/mol. Its IUPAC name is benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
PubChem CID7329798
Molecular FormulaC24H31N2O3+
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Namebenzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H]([NH+](C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H30N2O3/c1-3-4-5-9-16-29-21-14-12-20(13-15-21)26-23(27)17-22(24(26)28)25(2)18-19-10-7-6-8-11-19/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3/p+1/t22-/m0/s1
InChIKeyXCSZWJQIASJREB-QFIPXVFZSA-O
XLogP2.99
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

benzyl-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 3488716
3-(N-hydroxyanilino)-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 662103
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium
CID 7323110
dibenzyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7434882
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 44724758
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98766855
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434876

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The IUPAC name of benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (CID 7329798) is benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.
What is the SMILES notation for benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The canonical SMILES for benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+](C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The InChIKey is XCSZWJQIASJREB-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H30N2O3/c1-3-4-5-9-16-29-21-14-12-20(13-15-21)26-23(27)17-22(24(26)28)25(2)18-19-10-7-6-8-11-19/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium has a molecular weight of 395.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is sourced from PubChem (CID 7329798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).