6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C33H41ClN2O5 — CID 59457334

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

6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59457334) has the molecular formula C33H41ClN2O5 and a molecular weight of 581.15 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59457334
• Molecular Formula: C33H41ClN2O5
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.27
• IUPAC Name: 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21
• InChI: InChI=1S/C33H41ClN2O5/c1-37-18-4-16-36-17-21-40-32-13-8-25(22-30(32)36)24-41-33-23-35-15-14-28(33)26-9-11-27(12-10-26)38-19-5-20-39-31-7-3-2-6-29(31)34/h2-3,6-13,22,28,33,35H,4-5,14-21,23-24H2,1H3/t28-,33+/m1/s1
• InChIKey: CXDNBDUZEFTRQX-YDYNHKSESA-N
• XLogP: 6.09
• TPSA: 61.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	6.09
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 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59457334) is 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]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-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCCOc4ccccc4Cl)cc3)cc21.

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

The InChIKey is CXDNBDUZEFTRQX-YDYNHKSESA-N. The full InChI is InChI=1S/C33H41ClN2O5/c1-37-18-4-16-36-17-21-40-32-13-8-25(22-30(32)36)24-41-33-23-35-15-14-28(33)26-9-11-27(12-10-26)38-19-5-20-39-31-7-3-2-6-29(31)34/h2-3,6-13,22,28,33,35H,4-5,14-21,23-24H2,1H3/t28-,33+/m1/s1.

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

6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 581.15 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59457334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).