4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

C33H43N5O2 — CID 144920782

About 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 144920782) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 144920782
• Molecular Formula: C33H43N5O2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.34
• IUPAC Name: 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
• InChI: InChI=1S/C33H43N5O2/c1-26-20-37(23-29-11-13-32(14-12-29)33(39)34-40)21-27(2)38(26)25-31-10-6-9-30(19-31)24-36-17-15-35(16-18-36)22-28-7-4-3-5-8-28/h3-14,19,26-27,40H,15-18,20-25H2,1-2H3,(H,34,39)
• InChIKey: LRFMROJMZUWBPD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide (CID 144920782) is 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is CC1CN(Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(CN2CCN(Cc3ccccc3)CC2)c1.

What is the InChIKey of 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is LRFMROJMZUWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-26-20-37(23-29-11-13-32(14-12-29)33(39)34-40)21-27(2)38(26)25-31-10-6-9-30(19-31)24-36-17-15-35(16-18-36)22-28-7-4-3-5-8-28/h3-14,19,26-27,40H,15-18,20-25H2,1-2H3,(H,34,39).

What are the key properties of 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide?

4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 541.74 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 144920782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).