(2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide

C36H52ClN3O5 — CID 143591148

About (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide

(2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide (PubChem CID 143591148) has the molecular formula C36H52ClN3O5 and a molecular weight of 642.28 g/mol. Its IUPAC name is (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide
• PubChem CID: 143591148
• Molecular Formula: C36H52ClN3O5
• Molecular Weight: 642.28 g/mol
• Exact Mass: 641.36
• IUPAC Name: (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide
• SMILES: COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21
• InChI: InChI=1S/C36H52ClN3O5/c1-26(35(41)39-22-27-14-18-43-19-15-27)8-10-31-11-12-32(23-38-31)44-24-28-9-13-34-33(20-28)40(16-5-17-42-3)25-36(2,45-34)29-6-4-7-30(37)21-29/h4,6-7,9,13,20-21,26-27,31-32,38H,5,8,10-12,14-19,22-25H2,1-3H3,(H,39,41)/t26-,31-,32-,36?/m1/s1
• InChIKey: OGYLPBNBVYGPGR-ZRIGPCHBSA-N
• XLogP: 6.09
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.28
LogP ≤ 5	6.09
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 (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide?

The IUPAC name of (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide (CID 143591148) is (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide.

What is the SMILES notation for (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide?

The canonical SMILES for (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide is COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](CC[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.

What is the InChIKey of (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide?

The InChIKey is OGYLPBNBVYGPGR-ZRIGPCHBSA-N. The full InChI is InChI=1S/C36H52ClN3O5/c1-26(35(41)39-22-27-14-18-43-19-15-27)8-10-31-11-12-32(23-38-31)44-24-28-9-13-34-33(20-28)40(16-5-17-42-3)25-36(2,45-34)29-6-4-7-30(37)21-29/h4,6-7,9,13,20-21,26-27,31-32,38H,5,8,10-12,14-19,22-25H2,1-3H3,(H,39,41)/t26-,31-,32-,36?/m1/s1.

What are the key properties of (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide?

(2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide has a molecular weight of 642.28 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2R,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)butanamide is sourced from PubChem (CID 143591148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).