1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

C32H43N3O3 — CID 77250121

IUPAC1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)C(C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C32H43N3O3/c1-2-3-20-35-30(31(36)33-29(32(35)37)25-10-6-4-7-11-25)26-18-21-34(22-19-26)23-24-14-16-28(17-15-24)38-27-12-8-5-9-13-27/h5,8-9,12-17,25-26,29-30H,2-4,6-7,10-11,18-23H2,1H3,(H,33,36)
InChIKeyWDWZLHUMBFSNFD-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.77
Rot. Bonds9

About 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione

1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (PubChem CID 77250121) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
PubChem CID77250121
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Name1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
SMILESCCCCN1C(=O)C(C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C32H43N3O3/c1-2-3-20-35-30(31(36)33-29(32(35)37)25-10-6-4-7-11-25)26-18-21-34(22-19-26)23-24-14-16-28(17-15-24)38-27-12-8-5-9-13-27/h5,8-9,12-17,25-26,29-30H,2-4,6-7,10-11,18-23H2,1H3,(H,33,36)
InChIKeyWDWZLHUMBFSNFD-UHFFFAOYSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
CID 67038452
(3S,6S)-1-butyl-3-(cyclohexylmethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 142676947
1-butyl-3-(hydroxymethyl)-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione
CID 77250104
N-[4-[4-[[4-[(5R)-1-butyl-5-[cyclohexyl(hydroxy)methyl]-3,6-dioxopiperazin-2-yl]piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67038084
(3S,6S)-1-butyl-3-cyclohexyl-6-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]piperazine-2,5-dione;hydrochloride
CID 142676940
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064341
(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69415675
1-butyl-6-cyclohexyl-3-propan-2-ylpiperazine-2,5-dione
CID 64874575
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-[4-(hydroxymethyl)phenoxy]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635502
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136001

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The IUPAC name of 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione (CID 77250121) is 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione.
What is the SMILES notation for 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The canonical SMILES for 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is CCCCN1C(=O)C(C2CCCCC2)NC(=O)C1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
The InChIKey is WDWZLHUMBFSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-2-3-20-35-30(31(36)33-29(32(35)37)25-10-6-4-7-11-25)26-18-21-34(22-19-26)23-24-14-16-28(17-15-24)38-27-12-8-5-9-13-27/h5,8-9,12-17,25-26,29-30H,2-4,6-7,10-11,18-23H2,1H3,(H,33,36).
What are the key properties of 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione?
1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione has a molecular weight of 517.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexyl-6-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2,5-dione is sourced from PubChem (CID 77250121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).