3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

C37H49N3O2 — CID 142805882

About 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 142805882) has the molecular formula C37H49N3O2 and a molecular weight of 567.82 g/mol. Its IUPAC name is 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 142805882
• Molecular Formula: C37H49N3O2
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.38
• IUPAC Name: 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)c(CCC)n1C1=CC=C(Oc2ccc(C)cc2)CC=C1
• InChI: InChI=1S/C37H49N3O2/c1-6-10-16-36-38-37(30-19-24-32(25-20-30)41-28-12-27-39(8-3)9-4)35(13-7-2)40(36)31-14-11-15-33(26-21-31)42-34-22-17-29(5)18-23-34/h11,14,17-26H,6-10,12-13,15-16,27-28H2,1-5H3
• InChIKey: BUSYBIXOLSBHTL-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 142805882) is 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)c(CCC)n1C1=CC=C(Oc2ccc(C)cc2)CC=C1.

What is the InChIKey of 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is BUSYBIXOLSBHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O2/c1-6-10-16-36-38-37(30-19-24-32(25-20-30)41-28-12-27-39(8-3)9-4)35(13-7-2)40(36)31-14-11-15-33(26-21-31)42-34-22-17-29(5)18-23-34/h11,14,17-26H,6-10,12-13,15-16,27-28H2,1-5H3.

What are the key properties of 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 567.82 g/mol, XLogP of 9.03, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-butyl-1-[4-(4-methylphenoxy)cyclohepta-1,3,6-trien-1-yl]-5-propylimidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142805882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).