(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol

C21H28N2O2 — CID 92856434

IUPAC(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-17-6-8-21(9-7-17)25-16-20(24)15-22-10-12-23(13-11-22)19-5-3-4-18(2)14-19/h3-9,14,20,24H,10-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyYRDDSADFFNSAGG-FQEVSTJZSA-N
MW340.47 g/mol
LogP2.87
Rot. Bonds6

About (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol

(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 92856434) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
PubChem CID92856434
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-17-6-8-21(9-7-17)25-16-20(24)15-22-10-12-23(13-11-22)19-5-3-4-18(2)14-19/h3-9,14,20,24H,10-13,15-16H2,1-2H3/t20-/m0/s1
InChIKeyYRDDSADFFNSAGG-FQEVSTJZSA-N
XLogP2.87
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-ethoxy-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 63933549
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
diethyl 4-[4-[2-hydroxy-3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10099681
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-ethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanol
CID 53180192

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol (CID 92856434) is (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is YRDDSADFFNSAGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-17-6-8-21(9-7-17)25-16-20(24)15-22-10-12-23(13-11-22)19-5-3-4-18(2)14-19/h3-9,14,20,24H,10-13,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 92856434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).