2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride

C20H22ClN3O3 — CID 119504031

IUPAC2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.Cl
InChIInChI=1S/C20H21N3O3.ClH/c1-12-4-5-13(2)17(10-12)23-19(25)15-7-6-14(11-16(15)20(23)26)18(24)22-9-8-21-3;/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,24);1H
InChIKeyXKKJJZDLTAKTJJ-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.48
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride

2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 119504031) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID119504031
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.Cl
InChIInChI=1S/C20H21N3O3.ClH/c1-12-4-5-13(2)17(10-12)23-19(25)15-7-6-14(11-16(15)20(23)26)18(24)22-9-8-21-3;/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,24);1H
InChIKeyXKKJJZDLTAKTJJ-UHFFFAOYSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
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 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 119504031) is 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride is CNCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.Cl.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is XKKJJZDLTAKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.ClH/c1-12-4-5-13(2)17(10-12)23-19(25)15-7-6-14(11-16(15)20(23)26)18(24)22-9-8-21-3;/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,24);1H.
What are the key properties of 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 387.87 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119504031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).