3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane

C31H40N4O2 — CID 172928514

About 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane

3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane (PubChem CID 172928514) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane.

Molecular Properties

• Compound Name: 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane
• PubChem CID: 172928514
• Molecular Formula: C31H40N4O2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.32
• IUPAC Name: 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane
• SMILES: C.Cc1ccc2/c(=N/OCCC(=O)N(C)C)c3ccccc3n(CCCNCc3ccccc3)c2c1C
• InChI: InChI=1S/C30H36N4O2.CH4/c1-22-15-16-26-29(32-36-20-17-28(35)33(3)4)25-13-8-9-14-27(25)34(30(26)23(22)2)19-10-18-31-21-24-11-6-5-7-12-24;/h5-9,11-16,31H,10,17-21H2,1-4H3;1H4/b32-29+
• InChIKey: UFAWFNAAGUCZSQ-GAIQWZQFSA-N
• XLogP: 5.54
• TPSA: 58.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane?

The IUPAC name of 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane (CID 172928514) is 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane.

What is the SMILES notation for 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane?

The canonical SMILES for 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane is C.Cc1ccc2/c(=N/OCCC(=O)N(C)C)c3ccccc3n(CCCNCc3ccccc3)c2c1C.

What is the InChIKey of 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane?

The InChIKey is UFAWFNAAGUCZSQ-GAIQWZQFSA-N. The full InChI is InChI=1S/C30H36N4O2.CH4/c1-22-15-16-26-29(32-36-20-17-28(35)33(3)4)25-13-8-9-14-27(25)34(30(26)23(22)2)19-10-18-31-21-24-11-6-5-7-12-24;/h5-9,11-16,31H,10,17-21H2,1-4H3;1H4/b32-29+;.

What are the key properties of 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane?

3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane has a molecular weight of 500.69 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane is sourced from PubChem (CID 172928514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).