1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine

C27H42N2O2 — CID 127027495

IUPAC1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C27H42N2O2/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/h1,4-5,10-11,24-26H,2-3,6-9,12-22H2
InChIKeySVBMSXDWBHSPJH-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.08
Rot. Bonds6

About 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine

1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine (PubChem CID 127027495) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
PubChem CID127027495
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C27H42N2O2/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/h1,4-5,10-11,24-26H,2-3,6-9,12-22H2
InChIKeySVBMSXDWBHSPJH-UHFFFAOYSA-N
XLogP5.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine with MolForge

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Related Compounds

1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027491
[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-benzylazepane
CID 10954328
2-[(4-benzylpiperazin-1-yl)methyl]cyclopentan-1-amine
CID 62616072
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
CID 10225976
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-phenylpiperazine
CID 92974402
3-[(4-benzylpiperazin-1-yl)methyl]oxan-4-ol
CID 103061162
1-(1-benzylazepan-4-yl)cyclopropan-1-amine
CID 83912862
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-4-cyclopropylpiperazine
CID 69195043

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine (CID 127027495) is 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine is c1ccc(CN2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine?
The InChIKey is SVBMSXDWBHSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/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/h1,4-5,10-11,24-26H,2-3,6-9,12-22H2.
What are the key properties of 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine?
1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine has a molecular weight of 426.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine is sourced from PubChem (CID 127027495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).