(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C28H36N2O3 — CID 176902731

About (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 176902731) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 176902731
• Molecular Formula: C28H36N2O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.27
• IUPAC Name: (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(CNCCc2ccc(C3CCCC3)cc2)cc1)NOC1CCCCO1
• InChI: InChI=1S/C28H36N2O3/c31-27(30-33-28-7-3-4-20-32-28)17-14-22-8-10-24(11-9-22)21-29-19-18-23-12-15-26(16-13-23)25-5-1-2-6-25/h8-17,25,28-29H,1-7,18-21H2,(H,30,31)/b17-14+
• InChIKey: RCBOHYZCTDPWLW-SAPNQHFASA-N
• XLogP: 5.26
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 176902731) is (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1ccc(CNCCc2ccc(C3CCCC3)cc2)cc1)NOC1CCCCO1.

What is the InChIKey of (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is RCBOHYZCTDPWLW-SAPNQHFASA-N. The full InChI is InChI=1S/C28H36N2O3/c31-27(30-33-28-7-3-4-20-32-28)17-14-22-8-10-24(11-9-22)21-29-19-18-23-12-15-26(16-13-23)25-5-1-2-6-25/h8-17,25,28-29H,1-7,18-21H2,(H,30,31)/b17-14+.

What are the key properties of (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 448.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 176902731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).