(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine

C36H42N2O2 — CID 10650002

IUPAC(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N2O2/c1-29-27-38(24-26-40-36(33-19-11-5-12-20-33)34-21-13-6-14-22-34)30(2)28-37(29)23-25-39-35(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30+
InChIKeyLIDYDSLIYWWVDI-RNPORBBMSA-N
MW534.74 g/mol
LogP6.99
Rot. Bonds12

About (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine

(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine (PubChem CID 10650002) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine
PubChem CID10650002
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC Name(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine
SMILESC[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N2O2/c1-29-27-38(24-26-40-36(33-19-11-5-12-20-33)34-21-13-6-14-22-34)30(2)28-37(29)23-25-39-35(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30+
InChIKeyLIDYDSLIYWWVDI-RNPORBBMSA-N
XLogP6.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Vanoxerine
CID 3455
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
CID 3456
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5788723
1-(4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazinyl)-3-phenylpropan-2-ol
CID 20443037
1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5974189
(2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-ol
CID 10479666
1-(2-Benzhydryloxy-ethyl)-4-((E)-3-phenyl-allyl)-[1,4]diazepane
CID 10432627
Vanoxerine dihydrochloride
CID 104920
1,4-Bis[2-(benzyloxy)ethyl]piperazine
CID 2973061
Perastine
CID 411828
(2S)-1-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl}-3-phenylpropan-2-ol
CID 10477812
(2R)-1-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl}-3-phenylpropan-2-ol
CID 11059071

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine (CID 10650002) is (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine is C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine?
The InChIKey is LIDYDSLIYWWVDI-RNPORBBMSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-29-27-38(24-26-40-36(33-19-11-5-12-20-33)34-21-13-6-14-22-34)30(2)28-37(29)23-25-39-35(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-22,29-30,35-36H,23-28H2,1-2H3/t29-,30+.
What are the key properties of (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine?
(2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine has a molecular weight of 534.74 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1,4-bis(2-benzhydryloxyethyl)-2,5-dimethylpiperazine is sourced from PubChem (CID 10650002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).