(E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

C30H38N4O3 — CID 142922696

About (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 142922696) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• PubChem CID: 142922696
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
• SMILES: N/C(Cc1ccc(/C=C/C(=O)NOC2CCCCO2)cc1)=N\C(=C\c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C30H38N4O3/c31-28(32-27(21-25-9-3-1-4-10-25)23-34-18-6-2-7-19-34)22-26-14-12-24(13-15-26)16-17-29(35)33-37-30-11-5-8-20-36-30/h1,3-4,9-10,12-17,21,30H,2,5-8,11,18-20,22-23H2,(H2,31,32)(H,33,35)/b17-16+,27-21+
• InChIKey: VZTQDLCNLKMENZ-SDOOKUNOSA-N
• XLogP: 4.70
• TPSA: 89.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The IUPAC name of (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 142922696) is (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is N/C(Cc1ccc(/C=C/C(=O)NOC2CCCCO2)cc1)=N\C(=C\c1ccccc1)CN1CCCCC1.

What is the InChIKey of (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

The InChIKey is VZTQDLCNLKMENZ-SDOOKUNOSA-N. The full InChI is InChI=1S/C30H38N4O3/c31-28(32-27(21-25-9-3-1-4-10-25)23-34-18-6-2-7-19-34)22-26-14-12-24(13-15-26)16-17-29(35)33-37-30-11-5-8-20-36-30/h1,3-4,9-10,12-17,21,30H,2,5-8,11,18-20,22-23H2,(H2,31,32)(H,33,35)/b17-16+,27-21+.

What are the key properties of (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide?

(E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 502.66 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-amino-2-[(E)-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]iminoethyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 142922696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).