1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one

C20H28N2O5 — CID 108611862

IUPAC1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCN(C)C)cc1O
InChIInChI=1S/C20H28N2O5/c1-20(2,3)18(25)15-16(12-7-8-14(27-6)13(23)11-12)22(10-9-21(4)5)19(26)17(15)24/h7-8,11,16,23-24H,9-10H2,1-6H3
InChIKeyHXNGFAUMFLKNTH-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.27
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108611862) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108611862
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCN(C)C)cc1O
InChIInChI=1S/C20H28N2O5/c1-20(2,3)18(25)15-16(12-7-8-14(27-6)13(23)11-12)22(10-9-21(4)5)19(26)17(15)24/h7-8,11,16,23-24H,9-10H2,1-6H3
InChIKeyHXNGFAUMFLKNTH-UHFFFAOYSA-N
XLogP2.27
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634795
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600568
1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640349
[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
CID 108696879
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108611808
2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4912506
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108611847
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (CID 108611862) is 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCN(C)C)cc1O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is HXNGFAUMFLKNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)18(25)15-16(12-7-8-14(27-6)13(23)11-12)22(10-9-21(4)5)19(26)17(15)24/h7-8,11,16,23-24H,9-10H2,1-6H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 376.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108611862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).