2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide

C29H34FN5O3 — CID 42753062

About 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide

2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 42753062) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 42753062
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H34FN5O3/c1-38-19-7-14-31-28(36)24-20-23(32-29(37)33-26-11-6-5-10-25(26)30)12-13-27(24)35-17-15-34(16-18-35)21-22-8-3-2-4-9-22/h2-6,8-13,20H,7,14-19,21H2,1H3,(H,31,36)(H2,32,33,37)
• InChIKey: GCEQDHSNBYBFQC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (CID 42753062) is 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

The InChIKey is GCEQDHSNBYBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-38-19-7-14-31-28(36)24-20-23(32-29(37)33-26-11-6-5-10-25(26)30)12-13-27(24)35-17-15-34(16-18-35)21-22-8-3-2-4-9-22/h2-6,8-13,20H,7,14-19,21H2,1H3,(H,31,36)(H2,32,33,37).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide?

2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 519.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42753062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).