N-benzyl-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

C35H45N3O5 — CID 11951996

About N-benzyl-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

N-benzyl-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 11951996) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-benzyl-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: N-benzyl-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: 11951996
• Molecular Formula: C35H45N3O5
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-benzyl-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: COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(=O)N(C)Cc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C35H45N3O5/c1-37(24-26-8-5-4-6-9-26)35(39)22-29-21-31(28-11-13-30(41-3)14-12-28)34(23-36-29)43-25-27-10-15-33-32(20-27)38(17-19-42-33)16-7-18-40-2/h4-6,8-15,20,29,31,34,36H,7,16-19,21-25H2,1-3H3/t29-,31+,34-/m0/s1
• InChIKey: XXKHXHXAXVXGQE-VJKSVHRDSA-N
• XLogP: 5.01
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	5.01
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 N-benzyl-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 N-benzyl-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 11951996) is N-benzyl-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 N-benzyl-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 N-benzyl-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 COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(=O)N(C)Cc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of N-benzyl-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 XXKHXHXAXVXGQE-VJKSVHRDSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-37(24-26-8-5-4-6-9-26)35(39)22-29-21-31(28-11-13-30(41-3)14-12-28)34(23-36-29)43-25-27-10-15-33-32(20-27)38(17-19-42-33)16-7-18-40-2/h4-6,8-15,20,29,31,34,36H,7,16-19,21-25H2,1-3H3/t29-,31+,34-/m0/s1.

What are the key properties of N-benzyl-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?

N-benzyl-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 587.76 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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 11951996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).