N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide

C26H27ClN8O3 — CID 178142324

About N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide

N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide (PubChem CID 178142324) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide.

Molecular Properties

• Compound Name: N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide
• PubChem CID: 178142324
• Molecular Formula: C26H27ClN8O3
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.19
• IUPAC Name: N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide
• SMILES: [H]/N=C(CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1)\N=C(/N)COc1ccccc1Cl
• InChI: InChI=1S/C26H27ClN8O3/c1-33-24(35-9-8-23(36)32-26(35)37)11-30-25(33)16-6-7-17-12-34(13-18(17)10-16)14-21(28)31-22(29)15-38-20-5-3-2-4-19(20)27/h2-7,10-11H,8-9,12-15H2,1H3,(H3,28,29,31)(H,32,36,37)
• InChIKey: VFFKXWKXQJKFCS-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide?

The IUPAC name of N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide (CID 178142324) is N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide.

What is the SMILES notation for N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide?

The canonical SMILES for N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide is [H]/N=C(CN1Cc2ccc(-c3ncc(N4CCC(=O)NC4=O)n3C)cc2C1)\N=C(/N)COc1ccccc1Cl.

What is the InChIKey of N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide?

The InChIKey is VFFKXWKXQJKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-33-24(35-9-8-23(36)32-26(35)37)11-30-25(33)16-6-7-17-12-34(13-18(17)10-16)14-21(28)31-22(29)15-38-20-5-3-2-4-19(20)27/h2-7,10-11H,8-9,12-15H2,1H3,(H3,28,29,31)(H,32,36,37).

What are the key properties of N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide?

N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide has a molecular weight of 535.01 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-2-(2-chlorophenoxy)ethylidene]-2-[5-[5-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylimidazol-2-yl]-1,3-dihydroisoindol-2-yl]ethanimidamide is sourced from PubChem (CID 178142324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).