N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C21H22N2O4 — CID 17380462

IUPACN-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C21H22N2O4/c1-12(2)8-9-23-20(26)16-6-4-14(11-17(16)21(23)27)19(25)22-18-7-5-15(24)10-13(18)3/h4-7,10-12,24H,8-9H2,1-3H3,(H,22,25)
InChIKeyRHJZVHYYCXGKHP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.60
Rot. Bonds5

About N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17380462) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID17380462
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C21H22N2O4/c1-12(2)8-9-23-20(26)16-6-4-14(11-17(16)21(23)27)19(25)22-18-7-5-15(24)10-13(18)3/h4-7,10-12,24H,8-9H2,1-3H3,(H,22,25)
InChIKeyRHJZVHYYCXGKHP-UHFFFAOYSA-N
XLogP3.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
5-methyl-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 7309248
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
N-(2,4-dimethylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26915292
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
CID 3948972
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 16549692
N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341640
2-(3-methylbutyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 17483169

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 17380462) is N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is Cc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is RHJZVHYYCXGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12(2)8-9-23-20(26)16-6-4-14(11-17(16)21(23)27)19(25)22-18-7-5-15(24)10-13(18)3/h4-7,10-12,24H,8-9H2,1-3H3,(H,22,25).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).