N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine

C27H26FN5 — CID 163460132

About N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine

N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine (PubChem CID 163460132) has the molecular formula C27H26FN5 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine.

Molecular Properties

• Compound Name: N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine
• PubChem CID: 163460132
• Molecular Formula: C27H26FN5
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.22
• IUPAC Name: N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine
• SMILES: C=C(N=C1C(=C)N/C(=N\c2ccccc2F)N1c1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C27H26FN5/c1-20-26(31-21(2)29-19-11-14-22-12-5-3-6-13-22)33(23-15-7-4-8-16-23)27(30-20)32-25-18-10-9-17-24(25)28/h3-10,12-13,15-18,29H,1-2,11,14,19H2,(H,30,32)
• InChIKey: BNWARTZOZPXWQT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 52.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine?

The IUPAC name of N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine (CID 163460132) is N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine.

What is the SMILES notation for N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine?

The canonical SMILES for N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine is C=C(N=C1C(=C)N/C(=N\c2ccccc2F)N1c1ccccc1)NCCCc1ccccc1.

What is the InChIKey of N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine?

The InChIKey is BNWARTZOZPXWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5/c1-20-26(31-21(2)29-19-11-14-22-12-5-3-6-13-22)33(23-15-7-4-8-16-23)27(30-20)32-25-18-10-9-17-24(25)28/h3-10,12-13,15-18,29H,1-2,11,14,19H2,(H,30,32).

What are the key properties of N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine?

N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine has a molecular weight of 439.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(2-fluorophenyl)imino-5-methylidene-3-phenylimidazolidin-4-ylidene]amino]ethenyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 163460132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).