4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

C29H40N2O5 — CID 68504811

IUPAC4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(COC3CNCCC3c3ccc(COC4CCOC4)cc3)cc21
InChIInChI=1S/C29H40N2O5/c1-32-14-2-12-31-13-16-34-28-8-5-23(17-27(28)31)20-36-29-18-30-11-9-26(29)24-6-3-22(4-7-24)19-35-25-10-15-33-21-25/h3-8,17,25-26,29-30H,2,9-16,18-21H2,1H3
InChIKeyRJSCYDWQUNZFPB-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.89
Rot. Bonds11

About 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine

4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 68504811) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID68504811
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(COC3CNCCC3c3ccc(COC4CCOC4)cc3)cc21
InChIInChI=1S/C29H40N2O5/c1-32-14-2-12-31-13-16-34-28-8-5-23(17-27(28)31)20-36-29-18-30-11-9-26(29)24-6-3-22(4-7-24)19-35-25-10-15-33-21-25/h3-8,17,25-26,29-30H,2,9-16,18-21H2,1H3
InChIKeyRJSCYDWQUNZFPB-UHFFFAOYSA-N
XLogP3.89
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
CID 68500586
6-[[(3R,4R)-4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 59457236
2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 163622085
2-methoxy-2-methylpropan-1-ol;6-[[(3R)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 143507369
6-[[(3R,4R)-4-[4-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 59457407
(2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol
CID 59457260
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
6-[[(4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 143066531
6-[[4-[4-[1-(2-methoxyphenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 68501892
4-(3-methoxypropyl)-6-[[(3R,4R)-4-[4-[1-(1,3-thiazol-2-yl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
CID 59457165
6-[[4-[4-[1-(2,5-difluorophenyl)azetidin-3-yl]oxyphenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 68635249
2-(4-fluorophenyl)-N-[2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]ethyl]ethanamine
CID 68500085

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine (CID 68504811) is 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(COC4CCOC4)cc3)cc21.
What is the InChIKey of 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is RJSCYDWQUNZFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-32-14-2-12-31-13-16-34-28-8-5-23(17-27(28)31)20-36-29-18-30-11-9-26(29)24-6-3-22(4-7-24)19-35-25-10-15-33-21-25/h3-8,17,25-26,29-30H,2,9-16,18-21H2,1H3.
What are the key properties of 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine?
4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 496.65 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-6-[[4-[4-(oxolan-3-yloxymethyl)phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68504811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).