2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium

C18H18ClN2O2+ — CID 4993829

IUPAC2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
SMILESO=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c19-14-8-6-13(7-9-14)10-11-20-16-12-17(22)21(18(16)23)15-4-2-1-3-5-15/h1-9,16,20H,10-12H2/p+1
InChIKeyQQPSIMCQRQXJSW-UHFFFAOYSA-O
MW329.81 g/mol
LogP1.78
Rot. Bonds5

About 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium

2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium (PubChem CID 4993829) has the molecular formula C18H18ClN2O2+ and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
PubChem CID4993829
Molecular FormulaC18H18ClN2O2+
Molecular Weight329.81 g/mol
Exact Mass329.11
IUPAC Name2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
SMILESO=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H17ClN2O2/c19-14-8-6-13(7-9-14)10-11-20-16-12-17(22)21(18(16)23)15-4-2-1-3-5-15/h1-9,16,20H,10-12H2/p+1
InChIKeyQQPSIMCQRQXJSW-UHFFFAOYSA-O
XLogP1.78
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
2-(2,4-dichlorophenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7309107
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
(3R)-3-[2-(4-chlorophenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 708153
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium?
The IUPAC name of 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium (CID 4993829) is 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium?
The canonical SMILES for 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium is O=C1CC([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium?
The InChIKey is QQPSIMCQRQXJSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN2O2/c19-14-8-6-13(7-9-14)10-11-20-16-12-17(22)21(18(16)23)15-4-2-1-3-5-15/h1-9,16,20H,10-12H2/p+1.
What are the key properties of 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium?
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium has a molecular weight of 329.81 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium is sourced from PubChem (CID 4993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).