1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C21H29N3O6 — CID 108696013

IUPAC1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O6/c1-5-22(6-2)9-10-23-19(14-7-8-16(25)15(12-14)24(29)30)18(20(27)21(23)28)17(26)11-13(3)4/h7-8,12-13,19,25,27H,5-6,9-11H2,1-4H3
InChIKeyMHHVUEPVUHBYAO-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.95
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108696013) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108696013
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H29N3O6/c1-5-22(6-2)9-10-23-19(14-7-8-16(25)15(12-14)24(29)30)18(20(27)21(23)28)17(26)11-13(3)4/h7-8,12-13,19,25,27H,5-6,9-11H2,1-4H3
InChIKeyMHHVUEPVUHBYAO-UHFFFAOYSA-N
XLogP2.95
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
CID 108696014
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
CID 108696030
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695988
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 2891357
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108619946
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108635599
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695974
(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695980
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108696013) is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is MHHVUEPVUHBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-5-22(6-2)9-10-23-19(14-7-8-16(25)15(12-14)24(29)30)18(20(27)21(23)28)17(26)11-13(3)4/h7-8,12-13,19,25,27H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 419.48 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).