N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

C29H35N7O2 — CID 68905297

About N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (PubChem CID 68905297) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
• PubChem CID: 68905297
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
• SMILES: CN(C)c1cccc(C=NNC(=O)CCCNc2ccc(C(=O)NN=Cc3cccc(N(C)C)c3)cc2)c1
• InChI: InChI=1S/C29H35N7O2/c1-35(2)26-10-5-8-22(18-26)20-31-33-28(37)12-7-17-30-25-15-13-24(14-16-25)29(38)34-32-21-23-9-6-11-27(19-23)36(3)4/h5-6,8-11,13-16,18-21,30H,7,12,17H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: HSOCFOWEHCIPLF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?

The IUPAC name of N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (CID 68905297) is N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.

What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?

The canonical SMILES for N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is CN(C)c1cccc(C=NNC(=O)CCCNc2ccc(C(=O)NN=Cc3cccc(N(C)C)c3)cc2)c1.

What is the InChIKey of N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?

The InChIKey is HSOCFOWEHCIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-35(2)26-10-5-8-22(18-26)20-31-33-28(37)12-7-17-30-25-15-13-24(14-16-25)29(38)34-32-21-23-9-6-11-27(19-23)36(3)4/h5-6,8-11,13-16,18-21,30H,7,12,17H2,1-4H3,(H,33,37)(H,34,38).

What are the key properties of N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?

N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide has a molecular weight of 513.65 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is sourced from PubChem (CID 68905297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).