N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide

C26H25ClN4O — CID 46269005

About N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide

N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide (PubChem CID 46269005) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide
• PubChem CID: 46269005
• Molecular Formula: C26H25ClN4O
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide
• SMILES: Cc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H25ClN4O/c1-18-15-21(9-10-22(18)29-26(32)12-7-19-5-3-2-4-6-19)30-13-14-31-24-11-8-20(27)16-23(24)28-25(31)17-30/h2-6,8-11,15-16H,7,12-14,17H2,1H3,(H,29,32)
• InChIKey: NPRGNVLIJFEPAD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide?

The IUPAC name of N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide (CID 46269005) is N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide is Cc1cc(N2CCn3c(nc4cc(Cl)ccc43)C2)ccc1NC(=O)CCc1ccccc1.

What is the InChIKey of N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide?

The InChIKey is NPRGNVLIJFEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-18-15-21(9-10-22(18)29-26(32)12-7-19-5-3-2-4-6-19)30-13-14-31-24-11-8-20(27)16-23(24)28-25(31)17-30/h2-6,8-11,15-16H,7,12-14,17H2,1H3,(H,29,32).

What are the key properties of N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide?

N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide has a molecular weight of 444.97 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-chloro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 46269005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).