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

C24H34N2O3 — CID 2920037

IUPAC1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H34N2O3/c1-24(2,3)19-5-9-23(10-6-19)29-18-21(27)17-25-13-15-26(16-14-25)20-7-11-22(28-4)12-8-20/h5-12,21,27H,13-18H2,1-4H3
InChIKeyVPLABWWWZXHFLG-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.55
Rot. Bonds7

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

1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 2920037) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID2920037
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H34N2O3/c1-24(2,3)19-5-9-23(10-6-19)29-18-21(27)17-25-13-15-26(16-14-25)20-7-11-22(28-4)12-8-20/h5-12,21,27H,13-18H2,1-4H3
InChIKeyVPLABWWWZXHFLG-UHFFFAOYSA-N
XLogP3.55
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 2920037) is 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(CC(O)COc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is VPLABWWWZXHFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-24(2,3)19-5-9-23(10-6-19)29-18-21(27)17-25-13-15-26(16-14-25)20-7-11-22(28-4)12-8-20/h5-12,21,27H,13-18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 398.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2920037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).