[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate

C22H44N2O3 — CID 123401306

IUPAC[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)C(O)CN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C22H44N2O3/c1-10-21(6,7)16-22(8,20(3,4)5)19(26)27-17(2)18(25)15-24-13-11-23(9)12-14-24/h17-18,25H,10-16H2,1-9H3
InChIKeyAWFHHQWWCJENAW-UHFFFAOYSA-N
MW384.61 g/mol
LogP3.41
Rot. Bonds8

About [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate

[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate (PubChem CID 123401306) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
PubChem CID123401306
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)C(O)CN1CCN(C)CC1)C(C)(C)C
InChIInChI=1S/C22H44N2O3/c1-10-21(6,7)16-22(8,20(3,4)5)19(26)27-17(2)18(25)15-24-13-11-23(9)12-14-24/h17-18,25H,10-16H2,1-9H3
InChIKeyAWFHHQWWCJENAW-UHFFFAOYSA-N
XLogP3.41
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The IUPAC name of [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate (CID 123401306) is [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate.
What is the SMILES notation for [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The canonical SMILES for [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate is CCC(C)(C)CC(C)(C(=O)OC(C)C(O)CN1CCN(C)CC1)C(C)(C)C.
What is the InChIKey of [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
The InChIKey is AWFHHQWWCJENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-10-21(6,7)16-22(8,20(3,4)5)19(26)27-17(2)18(25)15-24-13-11-23(9)12-14-24/h17-18,25H,10-16H2,1-9H3.
What are the key properties of [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate?
[3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate has a molecular weight of 384.61 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate is sourced from PubChem (CID 123401306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).