N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine

C30H29N3O2 — CID 70685526

About N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 70685526) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine
• PubChem CID: 70685526
• Molecular Formula: C30H29N3O2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.23
• IUPAC Name: N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine
• SMILES: c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1
• InChI: InChI=1S/C30H29N3O2/c1-3-11-25-23(9-1)29(24-10-2-4-12-26(24)32-25)31-19-7-8-20-34-22-17-15-21(16-18-22)30-33-27-13-5-6-14-28(27)35-30/h1,3,5-6,9,11,13-18H,2,4,7-8,10,12,19-20H2,(H,31,32)
• InChIKey: YHCYQLHQCIGVDK-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 60.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
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 N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine?

The IUPAC name of N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 70685526) is N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine.

What is the SMILES notation for N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine?

The canonical SMILES for N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine is c1ccc2oc(-c3ccc(OCCCCNc4c5c(nc6ccccc46)CCCC5)cc3)nc2c1.

What is the InChIKey of N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine?

The InChIKey is YHCYQLHQCIGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-3-11-25-23(9-1)29(24-10-2-4-12-26(24)32-25)31-19-7-8-20-34-22-17-15-21(16-18-22)30-33-27-13-5-6-14-28(27)35-30/h1,3,5-6,9,11,13-18H,2,4,7-8,10,12,19-20H2,(H,31,32).

What are the key properties of N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine?

N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 463.58 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-benzoxazol-2-yl)phenoxy]butyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 70685526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).