2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

C24H30BrN3O3 — CID 67136752

IUPAC2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O3.BrH/c1-6-30-21-11-16-13-27(22(25)18(16)12-19(21)23(29)26-5)14-20(28)15-8-7-9-17(10-15)24(2,3)4;/h7-12,25H,6,13-14H2,1-5H3,(H,26,29);1H/b25-22-;
InChIKeyODICWEZMEICNKZ-SIZUISDESA-N
MW488.43 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67136752) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID67136752
Molecular FormulaC24H30BrN3O3
Molecular Weight488.43 g/mol
Exact Mass487.15
IUPAC Name2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O3.BrH/c1-6-30-21-11-16-13-27(22(25)18(16)12-19(21)23(29)26-5)14-20(28)15-8-7-9-17(10-15)24(2,3)4;/h7-12,25H,6,13-14H2,1-5H3,(H,26,29);1H/b25-22-;
InChIKeyODICWEZMEICNKZ-SIZUISDESA-N
XLogP4.34
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The IUPAC name of 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67136752) is 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.
What is the SMILES notation for 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The canonical SMILES for 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
The InChIKey is ODICWEZMEICNKZ-SIZUISDESA-N. The full InChI is InChI=1S/C24H29N3O3.BrH/c1-6-30-21-11-16-13-27(22(25)18(16)12-19(21)23(29)26-5)14-20(28)15-8-7-9-17(10-15)24(2,3)4;/h7-12,25H,6,13-14H2,1-5H3,(H,26,29);1H/b25-22-;.
What are the key properties of 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?
2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 488.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).