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

C27H30N2O2 — CID 127027488

IUPAC1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIInChI=1S/C27H30N2O2/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/h1-15,26H,16-22H2
InChIKeyQKLBWFBWMSIHHB-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.12
Rot. Bonds6

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

1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine (PubChem CID 127027488) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine
PubChem CID127027488
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine
SMILESc1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIInChI=1S/C27H30N2O2/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/h1-15,26H,16-22H2
InChIKeyQKLBWFBWMSIHHB-UHFFFAOYSA-N
XLogP4.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine (CID 127027488) is 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(2,2-diphenyl-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-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine?
The InChIKey is QKLBWFBWMSIHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/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/h1-15,26H,16-22H2.
What are the key properties of 1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine?
1-benzyl-4-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine has a molecular weight of 414.55 g/mol, XLogP of 4.12, 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-diphenyl-1,3-dioxolan-4-yl)methyl]piperazine is sourced from PubChem (CID 127027488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).