N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide

C45H49N5O2 — CID 22051248

About N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide

N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide (PubChem CID 22051248) has the molecular formula C45H49N5O2 and a molecular weight of 691.92 g/mol. Its IUPAC name is N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
• PubChem CID: 22051248
• Molecular Formula: C45H49N5O2
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.39
• IUPAC Name: N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
• SMILES: Cc1ccc(C)n1-c1ccc(C(O)CNC(C)Cc2cccc(CC(=O)NCc3ccc(CNC(c4ccccc4)c4ccccc4)cc3)c2)cn1
• InChI: InChI=1S/C45H49N5O2/c1-32(46-31-42(51)41-23-24-43(47-30-41)50-33(2)17-18-34(50)3)25-37-11-10-12-38(26-37)27-44(52)48-28-35-19-21-36(22-20-35)29-49-45(39-13-6-4-7-14-39)40-15-8-5-9-16-40/h4-24,26,30,32,42,45-46,49,51H,25,27-29,31H2,1-3H3,(H,48,52)
• InChIKey: AMIJIYHSRBEYCA-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 91.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?

The IUPAC name of N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide (CID 22051248) is N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide.

What is the SMILES notation for N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?

The canonical SMILES for N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide is Cc1ccc(C)n1-c1ccc(C(O)CNC(C)Cc2cccc(CC(=O)NCc3ccc(CNC(c4ccccc4)c4ccccc4)cc3)c2)cn1.

What is the InChIKey of N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?

The InChIKey is AMIJIYHSRBEYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O2/c1-32(46-31-42(51)41-23-24-43(47-30-41)50-33(2)17-18-34(50)3)25-37-11-10-12-38(26-37)27-44(52)48-28-35-19-21-36(22-20-35)29-49-45(39-13-6-4-7-14-39)40-15-8-5-9-16-40/h4-24,26,30,32,42,45-46,49,51H,25,27-29,31H2,1-3H3,(H,48,52).

What are the key properties of N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?

N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide has a molecular weight of 691.92 g/mol, XLogP of 7.48, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 22051248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).