1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate

C20H32N2O3 — CID 3521789

IUPAC1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate
SMILESCC(CN1CCN(C)CC1)OC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H32N2O3/c1-16(14-22-12-10-21(5)11-13-22)25-19(23)15-24-18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,10-15H2,1-5H3
InChIKeyCYCJMQNRQUSPAW-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.54
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate

1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate (PubChem CID 3521789) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate
PubChem CID3521789
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate
SMILESCC(CN1CCN(C)CC1)OC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H32N2O3/c1-16(14-22-12-10-21(5)11-13-22)25-19(23)15-24-18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,10-15H2,1-5H3
InChIKeyCYCJMQNRQUSPAW-UHFFFAOYSA-N
XLogP2.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl] 2-(3-methylphenoxy)acetate
CID 937223
1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenoxy)acetate
CID 3781390
1-piperidin-1-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 2928612
1-piperidin-1-ylpropan-2-yl 2-(4-chlorophenoxy)acetate chloride
CID 53351977
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-morpholin-4-ylpropan-2-yl 2-(4-fluorophenoxy)acetate
CID 649208
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 9328058
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4-methylpiperazine
CID 13251981
1-morpholin-4-ylpropan-2-yl 4-tert-butylbenzoate
CID 3151287
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
1-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2270536

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate (CID 3521789) is 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate is CC(CN1CCN(C)CC1)OC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate?
The InChIKey is CYCJMQNRQUSPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-16(14-22-12-10-21(5)11-13-22)25-19(23)15-24-18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,10-15H2,1-5H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate?
1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate has a molecular weight of 348.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)propan-2-yl 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 3521789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).