ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate

C33H40N4O5 — CID 66818243

About ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate

ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate (PubChem CID 66818243) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
• PubChem CID: 66818243
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
• SMILES: [H]/N=C(\OCC)c1cccc(COc2cc(OCc3cccc(/C(=N/[H])OCC)c3)cc(C(=O)NC3CCC(N)CC3)c2)c1
• InChI: InChI=1S/C33H40N4O5/c1-3-39-31(35)24-9-5-7-22(15-24)20-41-29-17-26(33(38)37-28-13-11-27(34)12-14-28)18-30(19-29)42-21-23-8-6-10-25(16-23)32(36)40-4-2/h5-10,15-19,27-28,35-36H,3-4,11-14,20-21,34H2,1-2H3,(H,37,38)/b35-31-,36-32-
• InChIKey: GQVDOHLTZUCJQE-XGHKFRFXSA-N
• XLogP: 5.57
• TPSA: 139.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?

The IUPAC name of ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate (CID 66818243) is ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate.

What is the SMILES notation for ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?

The canonical SMILES for ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate is [H]/N=C(\OCC)c1cccc(COc2cc(OCc3cccc(/C(=N/[H])OCC)c3)cc(C(=O)NC3CCC(N)CC3)c2)c1.

What is the InChIKey of ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?

The InChIKey is GQVDOHLTZUCJQE-XGHKFRFXSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-3-39-31(35)24-9-5-7-22(15-24)20-41-29-17-26(33(38)37-28-13-11-27(34)12-14-28)18-30(19-29)42-21-23-8-6-10-25(16-23)32(36)40-4-2/h5-10,15-19,27-28,35-36H,3-4,11-14,20-21,34H2,1-2H3,(H,37,38)/b35-31-,36-32-.

What are the key properties of ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?

ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate has a molecular weight of 572.71 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate is sourced from PubChem (CID 66818243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).