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

C25H36N2O3 — CID 3451370

IUPAC1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1
InChIInChI=1S/C25H36N2O3/c1-19-10-11-23(21(16-19)25(2,3)4)30-18-20(28)17-26-12-14-27(15-13-26)22-8-6-7-9-24(22)29-5/h6-11,16,20,28H,12-15,17-18H2,1-5H3
InChIKeyHHQANAICXIDAJO-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.86
Rot. Bonds7

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

1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 3451370) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID3451370
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1
InChIInChI=1S/C25H36N2O3/c1-19-10-11-23(21(16-19)25(2,3)4)30-18-20(28)17-26-12-14-27(15-13-26)22-8-6-7-9-24(22)29-5/h6-11,16,20,28H,12-15,17-18H2,1-5H3
InChIKeyHHQANAICXIDAJO-UHFFFAOYSA-N
XLogP3.86
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 3451370) is 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1.
What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is HHQANAICXIDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-19-10-11-23(21(16-19)25(2,3)4)30-18-20(28)17-26-12-14-27(15-13-26)22-8-6-7-9-24(22)29-5/h6-11,16,20,28H,12-15,17-18H2,1-5H3.
What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 412.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).