N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C21H22N2O4 — CID 2789372

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-10-14(2)12-16(11-13)27-9-8-22-19(24)15(3)23-20(25)17-6-4-5-7-18(17)21(23)26/h4-7,10-12,15H,8-9H2,1-3H3,(H,22,24)
InChIKeyITIHEWJJSZIUMR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.48
Rot. Bonds6

About N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 2789372) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID2789372
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-13-10-14(2)12-16(11-13)27-9-8-22-19(24)15(3)23-20(25)17-6-4-5-7-18(17)21(23)26/h4-7,10-12,15H,8-9H2,1-3H3,(H,22,24)
InChIKeyITIHEWJJSZIUMR-UHFFFAOYSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 2789372) is N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is Cc1cc(C)cc(OCCNC(=O)C(C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is ITIHEWJJSZIUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-10-14(2)12-16(11-13)27-9-8-22-19(24)15(3)23-20(25)17-6-4-5-7-18(17)21(23)26/h4-7,10-12,15H,8-9H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 366.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 2789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).