[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone

C24H32N2O3 — CID 2975428

IUPAC[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19/h4-12,21,27H,13-18H2,1-3H3
InChIKeyDZUZPAMLJFYVFU-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.18
Rot. Bonds6

About [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone

[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone (PubChem CID 2975428) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
PubChem CID2975428
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19/h4-12,21,27H,13-18H2,1-3H3
InChIKeyDZUZPAMLJFYVFU-UHFFFAOYSA-N
XLogP3.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone (CID 2975428) is [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone is CC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is DZUZPAMLJFYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19/h4-12,21,27H,13-18H2,1-3H3.
What are the key properties of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone?
[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 396.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2975428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).