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

C16H24N3O4+ — CID 7322635

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(CC[NH2+][C@@H]2CC(=O)N(N(C)C)C2=O)cc1OC
InChIInChI=1S/C16H23N3O4/c1-18(2)19-15(20)10-12(16(19)21)17-8-7-11-5-6-13(22-3)14(9-11)23-4/h5-6,9,12,17H,7-8,10H2,1-4H3/p+1/t12-/m1/s1
InChIKeyKHNAOEVGILNIHZ-GFCCVEGCSA-O
MW322.39 g/mol
LogP-0.59
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7322635) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7322635
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(CC[NH2+][C@@H]2CC(=O)N(N(C)C)C2=O)cc1OC
InChIInChI=1S/C16H23N3O4/c1-18(2)19-15(20)10-12(16(19)21)17-8-7-11-5-6-13(22-3)14(9-11)23-4/h5-6,9,12,17H,7-8,10H2,1-4H3/p+1/t12-/m1/s1
InChIKeyKHNAOEVGILNIHZ-GFCCVEGCSA-O
XLogP-0.59
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7029981
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7117747
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7021849
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
CID 7377931
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7322635) is 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium is COc1ccc(CC[NH2+][C@@H]2CC(=O)N(N(C)C)C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is KHNAOEVGILNIHZ-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-18(2)19-15(20)10-12(16(19)21)17-8-7-11-5-6-13(22-3)14(9-11)23-4/h5-6,9,12,17H,7-8,10H2,1-4H3/p+1/t12-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 322.39 g/mol, XLogP of -0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7322635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).