3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C40H65N5O4 — CID 142981581

About 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 142981581) has the molecular formula C40H65N5O4 and a molecular weight of 679.99 g/mol. Its IUPAC name is 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• PubChem CID: 142981581
• Molecular Formula: C40H65N5O4
• Molecular Weight: 679.99 g/mol
• Exact Mass: 679.50
• IUPAC Name: 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• SMILES: C=C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)c(OCCN(CC)CC)c1
• InChI: InChI=1S/C40H65N5O4/c1-10-17-24-45-36-29-34(46-26-18-22-42(11-2)12-3)31-38(47-27-19-23-43(13-4)14-5)39(36)41-40(45)35-21-20-33(49-32(8)9)30-37(35)48-28-25-44(15-6)16-7/h20-21,29-31H,8,10-19,22-28H2,1-7,9H3
• InChIKey: KEKQVSJVZAJRHQ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 64.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 142981581) is 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is C=C(C)Oc1ccc(-c2nc3c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc3n2CCCC)c(OCCN(CC)CC)c1.

What is the InChIKey of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The InChIKey is KEKQVSJVZAJRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O4/c1-10-17-24-45-36-29-34(46-26-18-22-42(11-2)12-3)31-38(47-27-19-23-43(13-4)14-5)39(36)41-40(45)35-21-20-33(49-32(8)9)30-37(35)48-28-25-44(15-6)16-7/h20-21,29-31H,8,10-19,22-28H2,1-7,9H3.

What are the key properties of 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 679.99 g/mol, XLogP of 8.36, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142981581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).