2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine

C27H33N3O — CID 45488994

IUPAC2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
SMILESc1ccc(C[C@H]2CN(c3ccccc3)CCN2CCNCCOc2ccccc2)cc1
InChIInChI=1S/C27H33N3O/c1-4-10-24(11-5-1)22-26-23-30(25-12-6-2-7-13-25)20-19-29(26)18-16-28-17-21-31-27-14-8-3-9-15-27/h1-15,26,28H,16-23H2/t26-/m0/s1
InChIKeyQVAUXAHBFWNZGE-SANMLTNESA-N
MW415.58 g/mol
LogP4.09
Rot. Bonds10

About 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine

2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine (PubChem CID 45488994) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
PubChem CID45488994
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
SMILESc1ccc(C[C@H]2CN(c3ccccc3)CCN2CCNCCOc2ccccc2)cc1
InChIInChI=1S/C27H33N3O/c1-4-10-24(11-5-1)22-26-23-30(25-12-6-2-7-13-25)20-19-29(26)18-16-28-17-21-31-27-14-8-3-9-15-27/h1-15,26,28H,16-23H2/t26-/m0/s1
InChIKeyQVAUXAHBFWNZGE-SANMLTNESA-N
XLogP4.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The IUPAC name of 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine (CID 45488994) is 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine.
What is the SMILES notation for 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The canonical SMILES for 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine is c1ccc(C[C@H]2CN(c3ccccc3)CCN2CCNCCOc2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
The InChIKey is QVAUXAHBFWNZGE-SANMLTNESA-N. The full InChI is InChI=1S/C27H33N3O/c1-4-10-24(11-5-1)22-26-23-30(25-12-6-2-7-13-25)20-19-29(26)18-16-28-17-21-31-27-14-8-3-9-15-27/h1-15,26,28H,16-23H2/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine?
2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine has a molecular weight of 415.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine is sourced from PubChem (CID 45488994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).