(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one

C28H45NO2 — CID 58246568

IUPAC(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one
SMILESCCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CC)CC2CCCCC2)C1
InChIInChI=1S/C28H45NO2/c1-3-5-19-31-28(25-15-10-7-11-16-25)26-17-12-18-29(22-26)27(30)21-23(4-2)20-24-13-8-6-9-14-24/h7,10-11,15-16,23-24,26,28H,3-6,8-9,12-14,17-22H2,1-2H3/t23-,26-,28+/m1/s1
InChIKeyYQULQHXEHOPGLW-RJRADHEHSA-N
MW427.67 g/mol
LogP7.17
Rot. Bonds11

About (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one

(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one (PubChem CID 58246568) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one
PubChem CID58246568
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Name(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one
SMILESCCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CC)CC2CCCCC2)C1
InChIInChI=1S/C28H45NO2/c1-3-5-19-31-28(25-15-10-7-11-16-25)26-17-12-18-29(22-26)27(30)21-23(4-2)20-24-13-8-6-9-14-24/h7,10-11,15-16,23-24,26,28H,3-6,8-9,12-14,17-22H2,1-2H3/t23-,26-,28+/m1/s1
InChIKeyYQULQHXEHOPGLW-RJRADHEHSA-N
XLogP7.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Diphenylpyraline
CID 3103
Cyclohexyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 2802380
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182310
1,1-Dimethyl-3-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium
CID 56666905
4-Methyl-2-phenyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162674852
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
4-(Benzhydryloxymethyl)-1-heptylpiperidine
CID 44265938
4-(Benzhydryloxymethyl)-1-nonylpiperidine
CID 44265990

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one (CID 58246568) is (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one is CCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)C[C@H](CC)CC2CCCCC2)C1.
What is the InChIKey of (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one?
The InChIKey is YQULQHXEHOPGLW-RJRADHEHSA-N. The full InChI is InChI=1S/C28H45NO2/c1-3-5-19-31-28(25-15-10-7-11-16-25)26-17-12-18-29(22-26)27(30)21-23(4-2)20-24-13-8-6-9-14-24/h7,10-11,15-16,23-24,26,28H,3-6,8-9,12-14,17-22H2,1-2H3/t23-,26-,28+/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one?
(3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one has a molecular weight of 427.67 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[(R)-butoxy(phenyl)methyl]piperidin-1-yl]-3-(cyclohexylmethyl)pentan-1-one is sourced from PubChem (CID 58246568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).