(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate

C29H40N2O2 — CID 67581695

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@H]2CN(Cc3ccccc3)CCN2Cc2ccccc2)C1
InChIInChI=1S/C29H40N2O2/c1-22(2)26-15-14-23(3)18-28(26)33-29(32)27-21-30(19-24-10-6-4-7-11-24)16-17-31(27)20-25-12-8-5-9-13-25/h4-13,22-23,26-28H,14-21H2,1-3H3/t23?,26?,27-,28?/m1/s1
InChIKeyPHKMKSPYOWXLJW-WXQVUURZSA-N
MW448.65 g/mol
LogP5.38
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate (PubChem CID 67581695) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate
PubChem CID67581695
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@H]2CN(Cc3ccccc3)CCN2Cc2ccccc2)C1
InChIInChI=1S/C29H40N2O2/c1-22(2)26-15-14-23(3)18-28(26)33-29(32)27-21-30(19-24-10-6-4-7-11-24)16-17-31(27)20-25-12-8-5-9-13-25/h4-13,22-23,26-28H,14-21H2,1-3H3/t23?,26?,27-,28?/m1/s1
InChIKeyPHKMKSPYOWXLJW-WXQVUURZSA-N
XLogP5.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate with MolForge

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Related Compounds

1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
Acetic acid, diphenyl-, beta-(4-methyl-1-piperazinyl)phenethyl ester, methobromide
CID 59604
ST031674
CID 9429712
ST031675
CID 9429714
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
Ethyl 4-benzyl-1-[4,4-bis(4-fluorophenyl)butyl]piperazine-2-carboxylate
CID 21295705
(3R,5R)-4-benzyl-3-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylmorpholin-2-one
CID 101786882
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylate
CID 102398750
(4-cyanophenyl)methyl-dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]azanium bromide
CID 134884402
[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 138965115
[2-(4-Methylpiperazin-1-yl)-2-phenylethyl] 2,2-diphenylacetate
CID 59603

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate (CID 67581695) is (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)[C@H]2CN(Cc3ccccc3)CCN2Cc2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate?
The InChIKey is PHKMKSPYOWXLJW-WXQVUURZSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-22(2)26-15-14-23(3)18-28(26)33-29(32)27-21-30(19-24-10-6-4-7-11-24)16-17-31(27)20-25-12-8-5-9-13-25/h4-13,22-23,26-28H,14-21H2,1-3H3/t23?,26?,27-,28?/m1/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate is sourced from PubChem (CID 67581695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).