[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate

C32H47NO2 — CID 21330440

IUPAC[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate
SMILESCC(C)CC1(C)CC(OC(=O)c2ccccc2)C(C(C)C)C(C)(CC(C)C)N1Cc1ccccc1
InChIInChI=1S/C32H47NO2/c1-23(2)19-31(7)21-28(35-30(34)27-17-13-10-14-18-27)29(25(5)6)32(8,20-24(3)4)33(31)22-26-15-11-9-12-16-26/h9-18,23-25,28-29H,19-22H2,1-8H3
InChIKeyAQNMXNOSRLKMEV-UHFFFAOYSA-N
MW477.73 g/mol
LogP8.00
Rot. Bonds9

About [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate

[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate (PubChem CID 21330440) has the molecular formula C32H47NO2 and a molecular weight of 477.73 g/mol. Its IUPAC name is [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate
PubChem CID21330440
Molecular FormulaC32H47NO2
Molecular Weight477.73 g/mol
Exact Mass477.36
IUPAC Name[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate
SMILESCC(C)CC1(C)CC(OC(=O)c2ccccc2)C(C(C)C)C(C)(CC(C)C)N1Cc1ccccc1
InChIInChI=1S/C32H47NO2/c1-23(2)19-31(7)21-28(35-30(34)27-17-13-10-14-18-27)29(25(5)6)32(8,20-24(3)4)33(31)22-26-15-11-9-12-16-26/h9-18,23-25,28-29H,19-22H2,1-8H3
InChIKeyAQNMXNOSRLKMEV-UHFFFAOYSA-N
XLogP8.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate with MolForge

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Related Compounds

(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate
CID 67876077
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(6-ethyl-1,2,3,6-tetramethyl-2-phenylpiperidin-4-yl) benzoate
CID 21330442
[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
CID 21330414
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl) (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 54571692
[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
CID 1400019

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate?
The IUPAC name of [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate (CID 21330440) is [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate is CC(C)CC1(C)CC(OC(=O)c2ccccc2)C(C(C)C)C(C)(CC(C)C)N1Cc1ccccc1.
What is the InChIKey of [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate?
The InChIKey is AQNMXNOSRLKMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO2/c1-23(2)19-31(7)21-28(35-30(34)27-17-13-10-14-18-27)29(25(5)6)32(8,20-24(3)4)33(31)22-26-15-11-9-12-16-26/h9-18,23-25,28-29H,19-22H2,1-8H3.
What are the key properties of [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate?
[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate has a molecular weight of 477.73 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate is sourced from PubChem (CID 21330440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).