6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C33H46N2O6 — CID 68503173

IUPAC6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOC4CCCCC4)cc3)cc21
InChIInChI=1S/C33H46N2O6/c1-37-18-5-17-35-30-21-25(9-14-31(30)41-24-33(35)36)23-40-32-22-34-16-15-29(32)26-10-12-28(13-11-26)39-20-6-19-38-27-7-3-2-4-8-27/h9-14,21,27,29,32,34H,2-8,15-20,22-24H2,1H3
InChIKeyOGSYAIBTMWAIKQ-UHFFFAOYSA-N
MW566.74 g/mol
LogP5.23
Rot. Bonds14

About 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 68503173) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID68503173
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOC4CCCCC4)cc3)cc21
InChIInChI=1S/C33H46N2O6/c1-37-18-5-17-35-30-21-25(9-14-31(30)41-24-33(35)36)23-40-32-22-34-16-15-29(32)26-10-12-28(13-11-26)39-20-6-19-38-27-7-3-2-4-8-27/h9-14,21,27,29,32,34H,2-8,15-20,22-24H2,1H3
InChIKeyOGSYAIBTMWAIKQ-UHFFFAOYSA-N
XLogP5.23
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.23
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

6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 59457091
4-(3-methoxypropyl)-6-[[4-[4-[3-(oxan-4-yloxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-2,3-dihydro-1,4-benzoxazine
CID 68500586
7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
CID 59457338
6-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 68501925
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-[[(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
6-[[(4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 143066531
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
CID 68505117
4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68634679
(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-[(2R)-2-methoxy-3-phenoxypropoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 59457407
4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 91136766

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 68503173) is 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOC4CCCCC4)cc3)cc21.
What is the InChIKey of 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is OGSYAIBTMWAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-37-18-5-17-35-30-21-25(9-14-31(30)41-24-33(35)36)23-40-32-22-34-16-15-29(32)26-10-12-28(13-11-26)39-20-6-19-38-27-7-3-2-4-8-27/h9-14,21,27,29,32,34H,2-8,15-20,22-24H2,1H3.
What are the key properties of 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 566.74 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(3-cyclohexyloxypropoxy)phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 68503173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).