3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol

C21H28N2O — CID 54585037

IUPAC3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
SMILESC[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1c1cccc(O)c1
InChIInChI=1S/C21H28N2O/c1-17-16-23(20-11-6-12-21(24)14-20)18(2)15-22(17)13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,17-18,24H,7,10,13,15-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyRNCUEOOFKVDGTE-ZWKOTPCHSA-N
MW324.47 g/mol
LogP3.92
Rot. Bonds5

About 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol

3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol (PubChem CID 54585037) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
PubChem CID54585037
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol
SMILESC[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1c1cccc(O)c1
InChIInChI=1S/C21H28N2O/c1-17-16-23(20-11-6-12-21(24)14-20)18(2)15-22(17)13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,17-18,24H,7,10,13,15-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyRNCUEOOFKVDGTE-ZWKOTPCHSA-N
XLogP3.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol?
The IUPAC name of 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol (CID 54585037) is 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol.
What is the SMILES notation for 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol?
The canonical SMILES for 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol is C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1c1cccc(O)c1.
What is the InChIKey of 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol?
The InChIKey is RNCUEOOFKVDGTE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28N2O/c1-17-16-23(20-11-6-12-21(24)14-20)18(2)15-22(17)13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,14,17-18,24H,7,10,13,15-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol?
3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol has a molecular weight of 324.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]phenol is sourced from PubChem (CID 54585037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).