2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

C29H40BrN3O5 — CID 67139943

About 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (PubChem CID 67139943) has the molecular formula C29H40BrN3O5 and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
• PubChem CID: 67139943
• Molecular Formula: C29H40BrN3O5
• Molecular Weight: 590.56 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC(C)C)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H39N3O5.BrH/c1-9-36-24-13-20-15-32(28(30)21(20)10-19(24)14-26(34)31-7)16-23(33)18-11-22(29(4,5)6)27(35-8)25(12-18)37-17(2)3;/h10-13,17,30H,9,14-16H2,1-8H3,(H,31,34);1H/b30-28-
• InChIKey: BJTVQKOHMBIMSY-QIRPVNSRSA-N
• XLogP: 5.07
• TPSA: 100.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The IUPAC name of 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (CID 67139943) is 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

What is the SMILES notation for 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The canonical SMILES for 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is Br.[H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC(C)C)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The InChIKey is BJTVQKOHMBIMSY-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H39N3O5.BrH/c1-9-36-24-13-20-15-32(28(30)21(20)10-19(24)14-26(34)31-7)16-23(33)18-11-22(29(4,5)6)27(35-8)25(12-18)37-17(2)3;/h10-13,17,30H,9,14-16H2,1-8H3,(H,31,34);1H/b30-28-;.

What are the key properties of 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide has a molecular weight of 590.56 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-tert-butyl-4-methoxy-5-propan-2-yloxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is sourced from PubChem (CID 67139943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).