1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine

C27H36N2O2 — CID 127027491

IUPAC1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
SMILESc1ccc(CN2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C27H36N2O2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/t26-,27-/m1/s1
InChIKeyYIECJFDJCQNWNM-KAYWLYCHSA-N
MW420.60 g/mol
LogP4.65
Rot. Bonds6

About 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine

1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine (PubChem CID 127027491) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
PubChem CID127027491
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
SMILESc1ccc(CN2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C27H36N2O2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/t26-,27-/m1/s1
InChIKeyYIECJFDJCQNWNM-KAYWLYCHSA-N
XLogP4.65
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine with MolForge

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Related Compounds

1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
CID 127027495
1-(2-cyclohexyl-2-phenyl-1,3-dioxan-5-yl)piperidine;hydrochloride
CID 3052092
[5-[(4-benzylpiperazin-1-yl)methyl]oxolan-2-yl]methanamine
CID 62425102
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
1-benzylazepane
CID 10954328
2-[(4-benzylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 62616072
[1-[(2-methyl-2-phenyl-1,3-dioxolan-4-yl)methyl]piperidin-2-yl]methanol
CID 62020984
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
CID 10225976
3-[(4-benzylpiperazin-1-yl)methyl]oxan-4-ol
CID 103061162
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-phenylpiperazine
CID 92974402

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine (CID 127027491) is 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine is c1ccc(CN2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine?
The InChIKey is YIECJFDJCQNWNM-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-4-10-23(11-5-1)20-28-16-18-29(19-17-28)21-26-22-30-27(31-26,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-2,4-7,10-13,25-26H,3,8-9,14-22H2/t26-,27-/m1/s1.
What are the key properties of 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine?
1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine has a molecular weight of 420.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine is sourced from PubChem (CID 127027491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).