[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine

C29H33N3O4 — CID 146311874

About [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine

[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine (PubChem CID 146311874) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine.

Molecular Properties

• Compound Name: [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine
• PubChem CID: 146311874
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine
• SMILES: COc1cc2oc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)nc2cc1CN
• InChI: InChI=1S/C29H33N3O4/c1-20-24(21-6-3-7-23(16-21)35-13-5-10-32-11-14-34-15-12-32)8-4-9-25(20)29-31-26-17-22(19-30)27(33-2)18-28(26)36-29/h3-4,6-9,16-18H,5,10-15,19,30H2,1-2H3
• InChIKey: MAXIOCNGSFNIQY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 82.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine?

The IUPAC name of [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine (CID 146311874) is [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine.

What is the SMILES notation for [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine?

The canonical SMILES for [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine is COc1cc2oc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)nc2cc1CN.

What is the InChIKey of [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine?

The InChIKey is MAXIOCNGSFNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-24(21-6-3-7-23(16-21)35-13-5-10-32-11-14-34-15-12-32)8-4-9-25(20)29-31-26-17-22(19-30)27(33-2)18-28(26)36-29/h3-4,6-9,16-18H,5,10-15,19,30H2,1-2H3.

What are the key properties of [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine?

[6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine has a molecular weight of 487.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-5-yl]methanamine is sourced from PubChem (CID 146311874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).