3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide

C32H40N6O6 — CID 54770225

About 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide

3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (PubChem CID 54770225) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
• PubChem CID: 54770225
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide
• SMILES: COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C32H40N6O6/c1-41-27-13-11-24(28(42-2)29(27)43-3)21-38-17-15-37(16-18-38)14-7-19-44-26-12-10-23(31(40)36-32(33)34)20-25(26)35-30(39)22-8-5-4-6-9-22/h4-6,8-13,20H,7,14-19,21H2,1-3H3,(H,35,39)(H4,33,34,36,40)
• InChIKey: XPQVSFJUUZJCDR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?

The IUPAC name of 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide (CID 54770225) is 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide.

What is the SMILES notation for 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?

The canonical SMILES for 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC.

What is the InChIKey of 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?

The InChIKey is XPQVSFJUUZJCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-41-27-13-11-24(28(42-2)29(27)43-3)21-38-17-15-37(16-18-38)14-7-19-44-26-12-10-23(31(40)36-32(33)34)20-25(26)35-30(39)22-8-5-4-6-9-22/h4-6,8-13,20H,7,14-19,21H2,1-3H3,(H,35,39)(H4,33,34,36,40).

What are the key properties of 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide?

3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide has a molecular weight of 604.71 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzamido-N-(diaminomethylidene)-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 54770225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).