ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one

C31H54N2O4 — CID 170605458

IUPACethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one
SMILESCC.CC.CC.CC(=O)CCOc1ccccc1C1CCC(OCC2NCCC23CCCC(=O)N3)CC1
InChIInChI=1S/C25H36N2O4.3C2H6/c1-18(28)12-16-30-22-6-3-2-5-21(22)19-8-10-20(11-9-19)31-17-23-25(14-15-26-23)13-4-7-24(29)27-25;3*1-2/h2-3,5-6,19-20,23,26H,4,7-17H2,1H3,(H,27,29);3*1-2H3
InChIKeyUWUIGETZHJUFOD-UHFFFAOYSA-N
MW518.78 g/mol
LogP6.57
Rot. Bonds8

About ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one

ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 170605458) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Nameethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one
PubChem CID170605458
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Nameethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one
SMILESCC.CC.CC.CC(=O)CCOc1ccccc1C1CCC(OCC2NCCC23CCCC(=O)N3)CC1
InChIInChI=1S/C25H36N2O4.3C2H6/c1-18(28)12-16-30-22-6-3-2-5-21(22)19-8-10-20(11-9-19)31-17-23-25(14-15-26-23)13-4-7-24(29)27-25;3*1-2/h2-3,5-6,19-20,23,26H,4,7-17H2,1H3,(H,27,29);3*1-2H3
InChIKeyUWUIGETZHJUFOD-UHFFFAOYSA-N
XLogP6.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966609
[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium
CID 170605576
7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecan-2-one
CID 166107536
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
2-[2-[4-[(3-hydroxypiperidin-2-yl)methoxy]cyclohexyl]phenoxy]acetic acid
CID 170605373
[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 170605651
N',N'-dimethyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxamide
CID 166100538
3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
CID 170605595
(3R)-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxane-3-carboxamide
CID 166100557
N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
CID 167278743
N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]propane-2-sulfonamide
CID 167117529
N,N-dimethyl-2-(2-piperidin-4-ylphenoxy)acetamide;hydrochloride
CID 22622337

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one (CID 170605458) is ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one is CC.CC.CC.CC(=O)CCOc1ccccc1C1CCC(OCC2NCCC23CCCC(=O)N3)CC1.
What is the InChIKey of ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is UWUIGETZHJUFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4.3C2H6/c1-18(28)12-16-30-22-6-3-2-5-21(22)19-8-10-20(11-9-19)31-17-23-25(14-15-26-23)13-4-7-24(29)27-25;3*1-2/h2-3,5-6,19-20,23,26H,4,7-17H2,1H3,(H,27,29);3*1-2H3.
What are the key properties of ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one?
ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 518.78 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 170605458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).