(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one

C30H49NO3 — CID 58246702

IUPAC(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one
SMILESCCC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOCC)c2ccccc2)C1)CC1CCCCC1
InChIInChI=1S/C30H49NO3/c1-3-13-26(22-25-14-7-5-8-15-25)23-29(32)31-19-11-18-28(24-31)30(27-16-9-6-10-17-27)34-21-12-20-33-4-2/h6,9-10,16-17,25-26,28,30H,3-5,7-8,11-15,18-24H2,1-2H3/t26-,28-,30+/m1/s1
InChIKeyLOUGGHOMQAXCNW-GFKSZRKTSA-N
MW471.73 g/mol
LogP7.19
Rot. Bonds14

About (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one (PubChem CID 58246702) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one
PubChem CID58246702
Molecular FormulaC30H49NO3
Molecular Weight471.73 g/mol
Exact Mass471.37
IUPAC Name(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one
SMILESCCC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOCC)c2ccccc2)C1)CC1CCCCC1
InChIInChI=1S/C30H49NO3/c1-3-13-26(22-25-14-7-5-8-15-25)23-29(32)31-19-11-18-28(24-31)30(27-16-9-6-10-17-27)34-21-12-20-33-4-2/h6,9-10,16-17,25-26,28,30H,3-5,7-8,11-15,18-24H2,1-2H3/t26-,28-,30+/m1/s1
InChIKeyLOUGGHOMQAXCNW-GFKSZRKTSA-N
XLogP7.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one with MolForge

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Related Compounds

1-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-yl]-2-phenyl-ethanone
CID 10549679
Piperidine, 3-(diphenylmethoxymethyl)-1-methyl-, hydrochloride
CID 210231
2-(4-Benzyloxy-cyclohexa-1,3-dienyl)-N-methyl-N-phenethyl-acetamide
CID 44356239
[[3-(1-Oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate
CID 46837727
1-(3-Benzhydryloxypropyl)piperidine-3-carboxylic acid
CID 10360727
(3-cyclohexyl-1-phenylpropyl) (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338316
Isonipecotic acid, 1-methyl-, diphenylmethyl ester
CID 59331
Piperidinium, 1,1-dimethyl-3-(diphenylmethoxymethyl)-, bromide
CID 3025133
4-Butyl-2-phenylmorpholin-3-one
CID 3056627
4-(Diphenylmethoxy)-1,3-dimethylpiperidine
CID 3064296
Piperidine, 3-(diphenylmethoxymethyl)-1-ethyl-, hydrochloride
CID 3064302
3-(4-Methylpiperazin-1-yl)-1-phenylpropyl phenylacetate
CID 3073535

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one?
The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one (CID 58246702) is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one is CCC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOCC)c2ccccc2)C1)CC1CCCCC1.
What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one?
The InChIKey is LOUGGHOMQAXCNW-GFKSZRKTSA-N. The full InChI is InChI=1S/C30H49NO3/c1-3-13-26(22-25-14-7-5-8-15-25)23-29(32)31-19-11-18-28(24-31)30(27-16-9-6-10-17-27)34-21-12-20-33-4-2/h6,9-10,16-17,25-26,28,30H,3-5,7-8,11-15,18-24H2,1-2H3/t26-,28-,30+/m1/s1.
What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one?
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one has a molecular weight of 471.73 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 58246702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).