1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one

C20H25ClN4O2 — CID 18704707

About 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one (PubChem CID 18704707) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one
• PubChem CID: 18704707
• Molecular Formula: C20H25ClN4O2
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.17
• IUPAC Name: 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one
• SMILES: CN(C)CCCN1CCCN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O
• InChI: InChI=1S/C20H25ClN4O2/c1-23(2)11-3-12-24-13-4-14-25(20(24)26)22-15-18-9-10-19(27-18)16-5-7-17(21)8-6-16/h5-10,15H,3-4,11-14H2,1-2H3/b22-15+
• InChIKey: MLHSUBHPIIEWEQ-PXLXIMEGSA-N
• XLogP: 4.01
• TPSA: 52.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.90
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one?

The IUPAC name of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one (CID 18704707) is 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one.

What is the SMILES notation for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one?

The canonical SMILES for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one is CN(C)CCCN1CCCN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O.

What is the InChIKey of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one?

The InChIKey is MLHSUBHPIIEWEQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-23(2)11-3-12-24-13-4-14-25(20(24)26)22-15-18-9-10-19(27-18)16-5-7-17(21)8-6-16/h5-10,15H,3-4,11-14H2,1-2H3/b22-15+.

What are the key properties of 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one?

1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one has a molecular weight of 388.90 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(dimethylamino)propyl]-1,3-diazinan-2-one is sourced from PubChem (CID 18704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).