1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one

C27H36ClN5O3 — CID 57084587

About 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one

1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one (PubChem CID 57084587) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one
• PubChem CID: 57084587
• Molecular Formula: C27H36ClN5O3
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.25
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one
• SMILES: CN1CCN(CCCCCCCCn2c(O)cn(N=Cc3ccc(-c4ccc(Cl)cc4)o3)c2=O)CC1
• InChI: InChI=1S/C27H36ClN5O3/c1-30-16-18-31(19-17-30)14-6-4-2-3-5-7-15-32-26(34)21-33(27(32)35)29-20-24-12-13-25(36-24)22-8-10-23(28)11-9-22/h8-13,20-21,34H,2-7,14-19H2,1H3
• InChIKey: DLMWFOIIJXLNIO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 79.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one (CID 57084587) is 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one?

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one is CN1CCN(CCCCCCCCn2c(O)cn(N=Cc3ccc(-c4ccc(Cl)cc4)o3)c2=O)CC1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one?

The InChIKey is DLMWFOIIJXLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-30-16-18-31(19-17-30)14-6-4-2-3-5-7-15-32-26(34)21-33(27(32)35)29-20-24-12-13-25(36-24)22-8-10-23(28)11-9-22/h8-13,20-21,34H,2-7,14-19H2,1H3.

What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one?

1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one has a molecular weight of 514.07 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxy-3-[8-(4-methylpiperazin-1-yl)octyl]imidazol-2-one is sourced from PubChem (CID 57084587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).