(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

C25H36N2O4 — CID 92946315

IUPAC(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC)cc3C(C)(C)C)CC2)cc1
InChIInChI=1S/C25H36N2O4/c1-25(2,3)23-16-22(30-5)10-11-24(23)31-18-20(28)17-26-12-14-27(15-13-26)19-6-8-21(29-4)9-7-19/h6-11,16,20,28H,12-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyKNWFGOVAOQCELR-HXUWFJFHSA-N
MW428.57 g/mol
LogP3.56
Rot. Bonds8

About (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 92946315) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID92946315
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC)cc3C(C)(C)C)CC2)cc1
InChIInChI=1S/C25H36N2O4/c1-25(2,3)23-16-22(30-5)10-11-24(23)31-18-20(28)17-26-12-14-27(15-13-26)19-6-8-21(29-4)9-7-19/h6-11,16,20,28H,12-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyKNWFGOVAOQCELR-HXUWFJFHSA-N
XLogP3.56
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
CID 54764163

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 92946315) is (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC)cc3C(C)(C)C)CC2)cc1.
What is the InChIKey of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is KNWFGOVAOQCELR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-25(2,3)23-16-22(30-5)10-11-24(23)31-18-20(28)17-26-12-14-27(15-13-26)19-6-8-21(29-4)9-7-19/h6-11,16,20,28H,12-15,17-18H2,1-5H3/t20-/m1/s1.
What are the key properties of (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 428.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 92946315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).