(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C119H158N8O19 — CID 157219509

About (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 157219509) has the molecular formula C119H158N8O19 and a molecular weight of 2004.61 g/mol. Its IUPAC name is (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 157219509
• Molecular Formula: C119H158N8O19
• Molecular Weight: 2004.61 g/mol
• Exact Mass: 2003.16
• IUPAC Name: (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCN(C)C)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCc4ccccc4)cc3)cc21.COCCCOc1ccccc1CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C33H43NO6.C31H38N2O4.C28H41N3O4.C27H36N2O5/c1-35-19-7-22-39-32-12-6-4-10-28(32)25-40-33-23-34-18-17-30(33)26-13-15-29(16-14-26)38-21-8-20-37-24-27-9-3-5-11-31(27)36-2;1-34-18-5-16-33-17-19-35-30-13-8-25(20-29(30)33)23-37-31-21-32-15-14-28(31)26-9-11-27(12-10-26)36-22-24-6-3-2-4-7-24;1-30(2)14-17-33-24-8-6-23(7-9-24)25-11-12-29-20-28(25)35-21-22-5-10-27-26(19-22)31(15-18-34-27)13-4-16-32-3;1-27(2)26(30)29(14-5-15-31-3)23-16-19(6-11-24(23)34-27)18-33-25-17-28-13-12-22(25)20-7-9-21(32-4)10-8-20/h3-6,9-16,30,33-34H,7-8,17-25H2,1-2H3;2-4,6-13,20,28,31-32H,5,14-19,21-23H2,1H3;5-10,19,25,28-29H,4,11-18,20-21H2,1-3H3;6-11,16,22,25,28H,5,12-15,17-18H2,1-4H3/t30-,33+;28-,31+;25-,28+;22-,25+/m1111/s1
• InChIKey: ASUUNALADBZRKD-JGWBZIHKSA-N
• XLogP: 18.34
• TPSA: 244.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.61
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 157219509) is (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1C(=O)C(C)(C)Oc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCN(C)C)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCc4ccccc4)cc3)cc21.COCCCOc1ccccc1CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ASUUNALADBZRKD-JGWBZIHKSA-N. The full InChI is InChI=1S/C33H43NO6.C31H38N2O4.C28H41N3O4.C27H36N2O5/c1-35-19-7-22-39-32-12-6-4-10-28(32)25-40-33-23-34-18-17-30(33)26-13-15-29(16-14-26)38-21-8-20-37-24-27-9-3-5-11-31(27)36-2;1-34-18-5-16-33-17-19-35-30-13-8-25(20-29(30)33)23-37-31-21-32-15-14-28(31)26-9-11-27(12-10-26)36-22-24-6-3-2-4-7-24;1-30(2)14-17-33-24-8-6-23(7-9-24)25-11-12-29-20-28(25)35-21-22-5-10-27-26(19-22)31(15-18-34-27)13-4-16-32-3;1-27(2)26(30)29(14-5-15-31-3)23-16-19(6-11-24(23)34-27)18-33-25-17-28-13-12-22(25)20-7-9-21(32-4)10-8-20/h3-6,9-16,30,33-34H,7-8,17-25H2,1-2H3;2-4,6-13,20,28,31-32H,5,14-19,21-23H2,1H3;5-10,19,25,28-29H,4,11-18,20-21H2,1-3H3;6-11,16,22,25,28H,5,12-15,17-18H2,1-4H3/t30-,33+;28-,31+;25-,28+;22-,25+/m1111/s1.

What are the key properties of (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?

(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 2004.61 g/mol, XLogP of 18.34, 49 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[2-(3-methoxypropoxy)phenyl]methoxy]piperidine;6-[[(3R,4R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-N,N-dimethylethanamine;4-(3-methoxypropyl)-6-[[(3R,4R)-4-(4-phenylmethoxyphenyl)piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 157219509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).