N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine

C37H39N5O — CID 15291585

About N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (PubChem CID 15291585) has the molecular formula C37H39N5O and a molecular weight of 569.75 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
• PubChem CID: 15291585
• Molecular Formula: C37H39N5O
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.32
• IUPAC Name: N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C37H39N5O/c1-3-40(4-2)25-14-28-43-31-23-21-30(22-24-31)37-39-33-18-9-11-20-35(33)42(37)27-13-12-26-41-34-19-10-8-17-32(34)38-36(41)29-15-6-5-7-16-29/h5-13,15-24H,3-4,14,25-28H2,1-2H3/b13-12+
• InChIKey: OIVYFRNOFHRRJS-OUKQBFOZSA-N
• XLogP: 8.09
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?

The IUPAC name of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (CID 15291585) is N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.

What is the SMILES notation for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?

The canonical SMILES for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?

The InChIKey is OIVYFRNOFHRRJS-OUKQBFOZSA-N. The full InChI is InChI=1S/C37H39N5O/c1-3-40(4-2)25-14-28-43-31-23-21-30(22-24-31)37-39-33-18-9-11-20-35(33)42(37)27-13-12-26-41-34-19-10-8-17-32(34)38-36(41)29-15-6-5-7-16-29/h5-13,15-24H,3-4,14,25-28H2,1-2H3/b13-12+.

What are the key properties of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?

N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 569.75 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 15291585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).