(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine

C30H36N2O — CID 10670790

IUPAC(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIInChI=1S/C30H36N2O/c1-25-24-32(26(2)23-31(25)20-12-15-27-13-6-3-7-14-27)21-22-33-30(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-19,25-26,30H,20-24H2,1-2H3/b15-12+/t25-,26+/m1/s1
InChIKeyNQBRJWVFVDOVMT-GIJMSBLHSA-N
MW440.63 g/mol
LogP5.90
Rot. Bonds9

About (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine

(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 10670790) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID10670790
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESC[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1C/C=C/c1ccccc1
InChIInChI=1S/C30H36N2O/c1-25-24-32(26(2)23-31(25)20-12-15-27-13-6-3-7-14-27)21-22-33-30(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-19,25-26,30H,20-24H2,1-2H3/b15-12+/t25-,26+/m1/s1
InChIKeyNQBRJWVFVDOVMT-GIJMSBLHSA-N
XLogP5.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 10670790) is (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine is C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1C/C=C/c1ccccc1.
What is the InChIKey of (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is NQBRJWVFVDOVMT-GIJMSBLHSA-N. The full InChI is InChI=1S/C30H36N2O/c1-25-24-32(26(2)23-31(25)20-12-15-27-13-6-3-7-14-27)21-22-33-30(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-19,25-26,30H,20-24H2,1-2H3/b15-12+/t25-,26+/m1/s1.
What are the key properties of (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 440.63 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 10670790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).