N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C22H22N2O3 — CID 9228031

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C22H22N2O3/c1-5-10-24-21(26)18-9-8-16(12-19(18)22(24)27)20(25)23(4)13-17-7-6-14(2)11-15(17)3/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyXVTRKEDQDGIREN-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.36
Rot. Bonds5

About N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 9228031) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID9228031
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C22H22N2O3/c1-5-10-24-21(26)18-9-8-16(12-19(18)22(24)27)20(25)23(4)13-17-7-6-14(2)11-15(17)3/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyXVTRKEDQDGIREN-UHFFFAOYSA-N
XLogP3.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7630591
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
3-chloro-N-[(2,4-dimethylphenyl)methyl]-4-iodo-N-methylbenzamide
CID 103221365
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
N-methyl-N-[(4-methylphenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38046584
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
N-[(2,4-dimethylphenyl)methyl]-3-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-methylbenzamide
CID 33046283
2-(4-fluorophenyl)-N-methyl-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9368430
5,6-dimethyl-2-prop-2-enylisoindole-1,3-dione
CID 102041761
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16546519
2-bromo-N-[(2,4-dimethylphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 103753955

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 9228031) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C)cc3C)cc2C1=O.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is XVTRKEDQDGIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-5-10-24-21(26)18-9-8-16(12-19(18)22(24)27)20(25)23(4)13-17-7-6-14(2)11-15(17)3/h5-9,11-12H,1,10,13H2,2-4H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 9228031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).