2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide

C29H42N6O2 — CID 89022584

About 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide

2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide (PubChem CID 89022584) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide
• PubChem CID: 89022584
• Molecular Formula: C29H42N6O2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.34
• IUPAC Name: 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide
• SMILES: C=CN(C(=O)N(N)c1ccc(N2CCN(C(C(=O)NCCCCC)c3ccccc3)CC2)cc1)C(C)C
• InChI: InChI=1S/C29H42N6O2/c1-5-7-11-18-31-28(36)27(24-12-9-8-10-13-24)33-21-19-32(20-22-33)25-14-16-26(17-15-25)35(30)29(37)34(6-2)23(3)4/h6,8-10,12-17,23,27H,2,5,7,11,18-22,30H2,1,3-4H3,(H,31,36)
• InChIKey: JBPMJUBYQBUPAS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 85.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide?

The IUPAC name of 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide (CID 89022584) is 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide.

What is the SMILES notation for 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide?

The canonical SMILES for 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide is C=CN(C(=O)N(N)c1ccc(N2CCN(C(C(=O)NCCCCC)c3ccccc3)CC2)cc1)C(C)C.

What is the InChIKey of 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide?

The InChIKey is JBPMJUBYQBUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-5-7-11-18-31-28(36)27(24-12-9-8-10-13-24)33-21-19-32(20-22-33)25-14-16-26(17-15-25)35(30)29(37)34(6-2)23(3)4/h6,8-10,12-17,23,27H,2,5,7,11,18-22,30H2,1,3-4H3,(H,31,36).

What are the key properties of 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide?

2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide has a molecular weight of 506.70 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[amino-[ethenyl(propan-2-yl)carbamoyl]amino]phenyl]piperazin-1-yl]-N-pentyl-2-phenylacetamide is sourced from PubChem (CID 89022584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).