1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine

C20H24N2O — CID 34180767

IUPAC1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
SMILESc1ccc(C(c2ccccc2)N2CCN(C[C@@H]3CO3)CC2)cc1
InChIInChI=1S/C20H24N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)22-13-11-21(12-14-22)15-19-16-23-19/h1-10,19-20H,11-16H2/t19-/m1/s1
InChIKeyPNBNIKKSFYNIFB-LJQANCHMSA-N
MW308.43 g/mol
LogP2.79
Rot. Bonds5

About 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine

1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine (PubChem CID 34180767) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
PubChem CID34180767
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
SMILESc1ccc(C(c2ccccc2)N2CCN(C[C@@H]3CO3)CC2)cc1
InChIInChI=1S/C20H24N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)22-13-11-21(12-14-22)15-19-16-23-19/h1-10,19-20H,11-16H2/t19-/m1/s1
InChIKeyPNBNIKKSFYNIFB-LJQANCHMSA-N
XLogP2.79
TPSA19.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 20795195
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1-benzhydryl-4-methylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine (CID 34180767) is 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine is c1ccc(C(c2ccccc2)N2CCN(C[C@@H]3CO3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine?
The InChIKey is PNBNIKKSFYNIFB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)22-13-11-21(12-14-22)15-19-16-23-19/h1-10,19-20H,11-16H2/t19-/m1/s1.
What are the key properties of 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine?
1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine has a molecular weight of 308.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine is sourced from PubChem (CID 34180767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).