3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

C28H33N3O3 — CID 56990376

About 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 56990376) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
• PubChem CID: 56990376
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCc1nccn1-c1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-21-8-12-23(13-9-21)30-28(32)15-11-22-10-14-25(26(20-22)33-2)34-19-16-27-29-17-18-31(27)24-6-4-3-5-7-24/h3-7,10-11,14-15,17-18,20-21,23H,8-9,12-13,16,19H2,1-2H3,(H,30,32)
• InChIKey: GNRXNFKFBQIEDZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?

The IUPAC name of 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 56990376) is 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.

What is the SMILES notation for 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?

The canonical SMILES for 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is COc1cc(C=CC(=O)NC2CCC(C)CC2)ccc1OCCc1nccn1-c1ccccc1.

What is the InChIKey of 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?

The InChIKey is GNRXNFKFBQIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21-8-12-23(13-9-21)30-28(32)15-11-22-10-14-25(26(20-22)33-2)34-19-16-27-29-17-18-31(27)24-6-4-3-5-7-24/h3-7,10-11,14-15,17-18,20-21,23H,8-9,12-13,16,19H2,1-2H3,(H,30,32).

What are the key properties of 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?

3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 459.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 56990376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).