2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone

C20H38F2N4O2 — CID 175635797

IUPAC2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CN2C(C)CN(CC(F)(F)COC(C)C)CC2C)CC1
InChIInChI=1S/C20H38F2N4O2/c1-6-23-7-9-25(10-8-23)19(27)13-26-17(4)11-24(12-18(26)5)14-20(21,22)15-28-16(2)3/h16-18H,6-15H2,1-5H3
InChIKeyCLOQNOUXRVRUGG-UHFFFAOYSA-N
MW404.55 g/mol
LogP1.61
Rot. Bonds8

About 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone

2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 175635797) has the molecular formula C20H38F2N4O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID175635797
Molecular FormulaC20H38F2N4O2
Molecular Weight404.55 g/mol
Exact Mass404.30
IUPAC Name2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CN2C(C)CN(CC(F)(F)COC(C)C)CC2C)CC1
InChIInChI=1S/C20H38F2N4O2/c1-6-23-7-9-25(10-8-23)19(27)13-26-17(4)11-24(12-18(26)5)14-20(21,22)15-28-16(2)3/h16-18H,6-15H2,1-5H3
InChIKeyCLOQNOUXRVRUGG-UHFFFAOYSA-N
XLogP1.61
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371807
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 170374683
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170529535
2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 170529693
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 170569501
2-[4-(3-Butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
CID 170569541
CID 175626905
CID 175626905
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626909
2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626914
2-[(2R)-4-(3-butan-2-yloxypropyl)-2-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 175628197
2-[4-(2,2-Difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 175629692
2-[4-(2,2-Difluoro-3-methylsulfinothioyloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175629695

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone (CID 175635797) is 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)CN2C(C)CN(CC(F)(F)COC(C)C)CC2C)CC1.
What is the InChIKey of 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is CLOQNOUXRVRUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F2N4O2/c1-6-23-7-9-25(10-8-23)19(27)13-26-17(4)11-24(12-18(26)5)14-20(21,22)15-28-16(2)3/h16-18H,6-15H2,1-5H3.
What are the key properties of 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone?
2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 404.55 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 175635797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).