N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide

C28H38N4O3 — CID 173499011

About N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide

N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide (PubChem CID 173499011) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide
• PubChem CID: 173499011
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide
• SMILES: [H]/N=C(\NC(C)=O)c1ccc(OCCCC2CCN(CCCOc3ccc(C(=C)N)cc3)CC2)cc1
• InChI: InChI=1S/C28H38N4O3/c1-21(29)24-6-10-26(11-7-24)35-20-4-16-32-17-14-23(15-18-32)5-3-19-34-27-12-8-25(9-13-27)28(30)31-22(2)33/h6-13,23H,1,3-5,14-20,29H2,2H3,(H2,30,31,33)
• InChIKey: QRGFGQJXDLVJAJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 100.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide?

The IUPAC name of N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide (CID 173499011) is N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide.

What is the SMILES notation for N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide?

The canonical SMILES for N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide is [H]/N=C(\NC(C)=O)c1ccc(OCCCC2CCN(CCCOc3ccc(C(=C)N)cc3)CC2)cc1.

What is the InChIKey of N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide?

The InChIKey is QRGFGQJXDLVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21(29)24-6-10-26(11-7-24)35-20-4-16-32-17-14-23(15-18-32)5-3-19-34-27-12-8-25(9-13-27)28(30)31-22(2)33/h6-13,23H,1,3-5,14-20,29H2,2H3,(H2,30,31,33).

What are the key properties of N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide?

N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide has a molecular weight of 478.64 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[1-[3-[4-(1-aminoethenyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]acetamide is sourced from PubChem (CID 173499011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).