3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline

C27H32Cl2N4O — CID 42917264

About 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline

3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline (PubChem CID 42917264) has the molecular formula C27H32Cl2N4O and a molecular weight of 499.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
• PubChem CID: 42917264
• Molecular Formula: C27H32Cl2N4O
• Molecular Weight: 499.49 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline
• SMILES: CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ccc(Cl)c(Cl)c3)=C2N2CCOCC2)cc1
• InChI: InChI=1S/C27H32Cl2N4O/c1-3-32(4-2)24-10-5-20(6-11-24)17-21-7-8-22(27(21)33-13-15-34-16-14-33)19-30-31-23-9-12-25(28)26(29)18-23/h5-6,9-12,17-19,31H,3-4,7-8,13-16H2,1-2H3/b21-17+,30-19+
• InChIKey: WUXLQMNZUQIASH-AELAADBVSA-N
• XLogP: 6.70
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'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 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline?

The IUPAC name of 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline (CID 42917264) is 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline.

What is the SMILES notation for 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline?

The canonical SMILES for 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline is CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3ccc(Cl)c(Cl)c3)=C2N2CCOCC2)cc1.

What is the InChIKey of 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline?

The InChIKey is WUXLQMNZUQIASH-AELAADBVSA-N. The full InChI is InChI=1S/C27H32Cl2N4O/c1-3-32(4-2)24-10-5-20(6-11-24)17-21-7-8-22(27(21)33-13-15-34-16-14-33)19-30-31-23-9-12-25(28)26(29)18-23/h5-6,9-12,17-19,31H,3-4,7-8,13-16H2,1-2H3/b21-17+,30-19+.

What are the key properties of 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline?

3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline has a molecular weight of 499.49 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(E)-[(3E)-3-[[4-(diethylamino)phenyl]methylidene]-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]aniline is sourced from PubChem (CID 42917264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).