2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane

C21H42F2N4O2 — CID 170569541

IUPAC2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
SMILESCC.CCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCNCC2)C(C)C1
InChIInChI=1S/C19H36F2N4O2.C2H6/c1-5-17(4)27-14-19(20,21)13-23-10-15(2)25(16(3)11-23)12-18(26)24-8-6-22-7-9-24;1-2/h15-17,22H,5-14H2,1-4H3;1-2H3
InChIKeyZWHRCSWHHXDJOF-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.29
Rot. Bonds8

About 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane

2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane (PubChem CID 170569541) has the molecular formula C21H42F2N4O2 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane.

Molecular Properties

Compound Name2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
PubChem CID170569541
Molecular FormulaC21H42F2N4O2
Molecular Weight420.59 g/mol
Exact Mass420.33
IUPAC Name2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
SMILESCC.CCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCNCC2)C(C)C1
InChIInChI=1S/C19H36F2N4O2.C2H6/c1-5-17(4)27-14-19(20,21)13-23-10-15(2)25(16(3)11-23)12-18(26)24-8-6-22-7-9-24;1-2/h15-17,22H,5-14H2,1-4H3;1-2H3
InChIKeyZWHRCSWHHXDJOF-UHFFFAOYSA-N
XLogP2.29
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane?
The IUPAC name of 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane (CID 170569541) is 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane.
What is the SMILES notation for 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane?
The canonical SMILES for 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane is CC.CCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCNCC2)C(C)C1.
What is the InChIKey of 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane?
The InChIKey is ZWHRCSWHHXDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F2N4O2.C2H6/c1-5-17(4)27-14-19(20,21)13-23-10-15(2)25(16(3)11-23)12-18(26)24-8-6-22-7-9-24;1-2/h15-17,22H,5-14H2,1-4H3;1-2H3.
What are the key properties of 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane?
2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane has a molecular weight of 420.59 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane is sourced from PubChem (CID 170569541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).