6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

About 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457379) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name	6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID	59457379
Molecular Formula	C34H44N2O6
Molecular Weight	576.73 g/mol
Exact Mass	576.32
IUPAC Name	6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOCc4ccccc4OC)cc3)cc21
InChI	InChI=1S/C34H44N2O6/c1-37-18-5-16-36-17-19-41-33-13-8-26(22-31(33)36)24-42-34-23-35-15-14-30(34)27-9-11-29(12-10-27)40-21-20-39-25-28-6-3-4-7-32(28)38-2/h3-4,6-13,22,30,34-35H,5,14-21,23-25H2,1-2H3/t30-,34+/m1/s1
InChIKey	BGJNFFZMSTUDJB-HKFHRXRESA-N
XLogP	5.19
TPSA	70.65 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457379) is 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is BGJNFFZMSTUDJB-HKFHRXRESA-N. The full InChI is InChI=1S/C34H44N2O6/c1-37-18-5-16-36-17-19-41-33-13-8-26(22-31(33)36)24-42-34-23-35-15-14-30(34)27-9-11-29(12-10-27)40-21-20-39-25-28-6-3-4-7-32(28)38-2/h3-4,6-13,22,30,34-35H,5,14-21,23-25H2,1-2H3/t30-,34+/m1/s1.

What are the key properties of 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 576.73 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).