[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium

C26H41NO5P+ — CID 170605576

IUPAC[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium
SMILESCCOC(=O)CCC1([P+](C)=O)CCCNC1COC1CCC(c2ccccc2OCC)CC1
InChIInChI=1S/C26H41NO5P/c1-4-30-23-10-7-6-9-22(23)20-11-13-21(14-12-20)32-19-24-26(33(3)29,16-8-18-27-24)17-15-25(28)31-5-2/h6-7,9-10,20-21,24,27H,4-5,8,11-19H2,1-3H3/q+1
InChIKeyOSBBVOWCGHMIBY-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.42
Rot. Bonds11

About [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium

[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium (PubChem CID 170605576) has the molecular formula C26H41NO5P+ and a molecular weight of 478.59 g/mol. Its IUPAC name is [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium
PubChem CID170605576
Molecular FormulaC26H41NO5P+
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Name[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium
SMILESCCOC(=O)CCC1([P+](C)=O)CCCNC1COC1CCC(c2ccccc2OCC)CC1
InChIInChI=1S/C26H41NO5P/c1-4-30-23-10-7-6-9-22(23)20-11-13-21(14-12-20)32-19-24-26(33(3)29,16-8-18-27-24)17-15-25(28)31-5-2/h6-7,9-10,20-21,24,27H,4-5,8,11-19H2,1-3H3/q+1
InChIKeyOSBBVOWCGHMIBY-UHFFFAOYSA-N
XLogP5.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium with MolForge

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Related Compounds

ethane;1-[[4-[2-(3-oxobutoxy)phenyl]cyclohexyl]oxymethyl]-2,6-diazaspiro[4.5]decan-7-one
CID 170605458
N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
CID 167278743
2-[2-[4-[(3-hydroxypiperidin-2-yl)methoxy]cyclohexyl]phenoxy]acetic acid
CID 170605373
4-[2-[4-[[(1R,5S)-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966609
ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 130297143
1-ethoxy-2-(4-methoxycyclohexyl)benzene
CID 171646591
2-(2-ethoxyphenyl)piperidine;hydrochloride
CID 17389892
(2S)-2-(2-ethoxyphenyl)piperidine;hydrochloride
CID 171194884
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
(2R)-2-(2-ethoxyphenyl)azetidine
CID 131015812
ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
CID 175829005
N',N'-dimethyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxamide
CID 166100538

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium?
The IUPAC name of [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium (CID 170605576) is [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium.
What is the SMILES notation for [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium?
The canonical SMILES for [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium is CCOC(=O)CCC1([P+](C)=O)CCCNC1COC1CCC(c2ccccc2OCC)CC1.
What is the InChIKey of [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium?
The InChIKey is OSBBVOWCGHMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5P/c1-4-30-23-10-7-6-9-22(23)20-11-13-21(14-12-20)32-19-24-26(33(3)29,16-8-18-27-24)17-15-25(28)31-5-2/h6-7,9-10,20-21,24,27H,4-5,8,11-19H2,1-3H3/q+1.
What are the key properties of [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium?
[3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium has a molecular weight of 478.59 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-3-oxopropyl)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]-methyl-oxophosphanium is sourced from PubChem (CID 170605576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).