2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide

C28H29N3O6 — CID 143013998

About 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide

2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide (PubChem CID 143013998) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide.

Molecular Properties

• Compound Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide
• PubChem CID: 143013998
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide
• SMILES: CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)N=O
• InChI: InChI=1S/C28H29N3O6/c1-3-25(27(32)30-33)36-23-9-6-8-20(18-23)19-31(28-29-24-10-4-5-11-26(24)37-28)16-7-17-35-22-14-12-21(34-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3
• InChIKey: YESJUJNHZPCDQX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 103.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide?

The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide (CID 143013998) is 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide.

What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide?

The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide is CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)N=O.

What is the InChIKey of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide?

The InChIKey is YESJUJNHZPCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-3-25(27(32)30-33)36-23-9-6-8-20(18-23)19-31(28-29-24-10-4-5-11-26(24)37-28)16-7-17-35-22-14-12-21(34-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3.

What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide?

2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide has a molecular weight of 503.56 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide is sourced from PubChem (CID 143013998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).