2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide

C28H39N3O5 — CID 11951993

About 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide

2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide (PubChem CID 11951993) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide
• PubChem CID: 11951993
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1
• InChI: InChI=1S/C28H39N3O5/c1-29-28(32)17-22-16-24(21-6-8-23(34-3)9-7-21)27(18-30-22)36-19-20-5-10-26-25(15-20)31(12-14-35-26)11-4-13-33-2/h5-10,15,22,24,27,30H,4,11-14,16-19H2,1-3H3,(H,29,32)/t22-,24+,27-/m0/s1
• InChIKey: XCAOOGURZMRBHI-LLGBQNBKSA-N
• XLogP: 3.10
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide (CID 11951993) is 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1.

What is the InChIKey of 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide?

The InChIKey is XCAOOGURZMRBHI-LLGBQNBKSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-29-28(32)17-22-16-24(21-6-8-23(34-3)9-7-21)27(18-30-22)36-19-20-5-10-26-25(15-20)31(12-14-35-26)11-4-13-33-2/h5-10,15,22,24,27,30H,4,11-14,16-19H2,1-3H3,(H,29,32)/t22-,24+,27-/m0/s1.

What are the key properties of 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide?

2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide has a molecular weight of 497.64 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 11951993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).