N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline

C29H30N4O — CID 20641007

About N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline

N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline (PubChem CID 20641007) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline.

Molecular Properties

• Compound Name: N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline
• PubChem CID: 20641007
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline
• SMILES: CCN(/N=C(\C)c1cc2cc(/C=N/N3CCCc4ccccc43)ccc2o1)c1ccc(C)cc1
• InChI: InChI=1S/C29H30N4O/c1-4-32(26-14-11-21(2)12-15-26)31-22(3)29-19-25-18-23(13-16-28(25)34-29)20-30-33-17-7-9-24-8-5-6-10-27(24)33/h5-6,8,10-16,18-20H,4,7,9,17H2,1-3H3/b30-20+,31-22+
• InChIKey: VYTMIOWBCUYGGQ-XVLSOOQYSA-N
• XLogP: 6.78
• TPSA: 44.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline?

The IUPAC name of N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline (CID 20641007) is N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline.

What is the SMILES notation for N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline?

The canonical SMILES for N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline is CCN(/N=C(\C)c1cc2cc(/C=N/N3CCCc4ccccc43)ccc2o1)c1ccc(C)cc1.

What is the InChIKey of N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline?

The InChIKey is VYTMIOWBCUYGGQ-XVLSOOQYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-4-32(26-14-11-21(2)12-15-26)31-22(3)29-19-25-18-23(13-16-28(25)34-29)20-30-33-17-7-9-24-8-5-6-10-27(24)33/h5-6,8,10-16,18-20H,4,7,9,17H2,1-3H3/b30-20+,31-22+.

What are the key properties of N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline?

N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline has a molecular weight of 450.59 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]ethylideneamino]-N-ethyl-4-methylaniline is sourced from PubChem (CID 20641007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).