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

C22H24N2O4 — CID 118967942

IUPACN-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCOc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccccn3)C2=O)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-10-16(28-3)11-14(2)19(13)20-18(25)12-15(21(20)26)7-9-24-22(27)17-6-4-5-8-23-17/h4-6,8,10-11,15,20H,7,9,12H2,1-3H3,(H,24,27)
InChIKeySTZHTGMQMPGHNS-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.77
Rot. Bonds6

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

N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (PubChem CID 118967942) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
PubChem CID118967942
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCOc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccccn3)C2=O)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-10-16(28-3)11-14(2)19(13)20-18(25)12-15(21(20)26)7-9-24-22(27)17-6-4-5-8-23-17/h4-6,8,10-11,15,20H,7,9,12H2,1-3H3,(H,24,27)
InChIKeySTZHTGMQMPGHNS-UHFFFAOYSA-N
XLogP2.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 130239203
N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 118967940
2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione
CID 152875287
N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 118967929
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]pyridine-2-carboxamide
CID 110795315
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 110795764
N-(2-piperidin-4-ylethyl)pyridine-2-carboxamide
CID 21497163
2-(2,6-dimethyl-4-phenylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
CID 66683419
N-[(2-methoxy-4,5-dimethylphenyl)methyl]pyridine-2-carboxamide
CID 110793646
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]pyridine-2-carboxamide
CID 2991309

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (CID 118967942) is N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is COc1cc(C)c(C2C(=O)CC(CCNC(=O)c3ccccn3)C2=O)c(C)c1.
What is the InChIKey of N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The InChIKey is STZHTGMQMPGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13-10-16(28-3)11-14(2)19(13)20-18(25)12-15(21(20)26)7-9-24-22(27)17-6-4-5-8-23-17/h4-6,8,10-11,15,20H,7,9,12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 118967942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).