2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C21H25N2O4+ — CID 7117747

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C21H24N2O4/c1-14-4-7-16(8-5-14)23-20(24)13-17(21(23)25)22-11-10-15-6-9-18(26-2)19(12-15)27-3/h4-9,12,17,22H,10-11,13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyZYGBRNLERRAQPU-KRWDZBQOSA-O
MW369.44 g/mol
LogP1.45
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7117747) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7117747
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C21H24N2O4/c1-14-4-7-16(8-5-14)23-20(24)13-17(21(23)25)22-11-10-15-6-9-18(26-2)19(12-15)27-3/h4-9,12,17,22H,10-11,13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyZYGBRNLERRAQPU-KRWDZBQOSA-O
XLogP1.45
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7322635
[(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772801
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23830573
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7117747) is 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is COc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is ZYGBRNLERRAQPU-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H24N2O4/c1-14-4-7-16(8-5-14)23-20(24)13-17(21(23)25)22-11-10-15-6-9-18(26-2)19(12-15)27-3/h4-9,12,17,22H,10-11,13H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 369.44 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).