(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol

C24H42N2O4 — CID 7126932

IUPAC(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(C[C@H](O)COC(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H42N2O4/c1-18(2)29-16-20(27)14-25-9-11-26(12-10-25)15-21(28)17-30-23-8-7-19(3)13-22(23)24(4,5)6/h7-8,13,18,20-21,27-28H,9-12,14-17H2,1-6H3/t20-,21+/m0/s1
InChIKeyDUUNBUMERVCPFX-LEWJYISDSA-N
MW422.61 g/mol
LogP2.44
Rot. Bonds10

About (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol

(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 7126932) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID7126932
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(C[C@H](O)COC(C)C)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H42N2O4/c1-18(2)29-16-20(27)14-25-9-11-26(12-10-25)15-21(28)17-30-23-8-7-19(3)13-22(23)24(4,5)6/h7-8,13,18,20-21,27-28H,9-12,14-17H2,1-6H3/t20-,21+/m0/s1
InChIKeyDUUNBUMERVCPFX-LEWJYISDSA-N
XLogP2.44
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34886987
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
2-[(2S)-2-hydroxy-3-[4,7,10-tris[(2S)-2-hydroxy-3-(4-methyl-2-sulfophenoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]propoxy]-5-methylbenzenesulfonic acid
CID 90794178
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol (CID 7126932) is (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol is Cc1ccc(OC[C@H](O)CN2CCN(C[C@H](O)COC(C)C)CC2)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is DUUNBUMERVCPFX-LEWJYISDSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-18(2)29-16-20(27)14-25-9-11-26(12-10-25)15-21(28)17-30-23-8-7-19(3)13-22(23)24(4,5)6/h7-8,13,18,20-21,27-28H,9-12,14-17H2,1-6H3/t20-,21+/m0/s1.
What are the key properties of (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol?
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 422.61 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 7126932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).