N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide

C21H22N2O4 — CID 130239203

IUPACN-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O
InChIInChI=1S/C21H22N2O4/c1-12-9-15(24)10-13(2)18(12)19-17(25)11-14(20(19)26)6-8-23-21(27)16-5-3-4-7-22-16/h3-5,7,9-10,14,19,24H,6,8,11H2,1-2H3,(H,23,27)
InChIKeyAVHJDZNQPYLMSC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.47
Rot. Bonds5

About N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide

N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (PubChem CID 130239203) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
PubChem CID130239203
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(O)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O
InChIInChI=1S/C21H22N2O4/c1-12-9-15(24)10-13(2)18(12)19-17(25)11-14(20(19)26)6-8-23-21(27)16-5-3-4-7-22-16/h3-5,7,9-10,14,19,24H,6,8,11H2,1-2H3,(H,23,27)
InChIKeyAVHJDZNQPYLMSC-UHFFFAOYSA-N
XLogP2.47
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (CID 130239203) is N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is Cc1cc(O)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O.
What is the InChIKey of N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The InChIKey is AVHJDZNQPYLMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12-9-15(24)10-13(2)18(12)19-17(25)11-14(20(19)26)6-8-23-21(27)16-5-3-4-7-22-16/h3-5,7,9-10,14,19,24H,6,8,11H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 130239203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).