3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one

C22H40N4O3 — CID 140912299

IUPAC3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(CC2CCN(CC(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C22H40N4O3/c1-22(2,3)16-20(27)25-10-8-24(9-11-25)17-19-4-6-23(7-5-19)18-21(28)26-12-14-29-15-13-26/h19H,4-18H2,1-3H3
InChIKeyMPWLLJCTHUROOF-UHFFFAOYSA-N
MW408.59 g/mol
LogP1.14
Rot. Bonds5

About 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 140912299) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID140912299
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(CC2CCN(CC(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C22H40N4O3/c1-22(2,3)16-20(27)25-10-8-24(9-11-25)17-19-4-6-23(7-5-19)18-21(28)26-12-14-29-15-13-26/h19H,4-18H2,1-3H3
InChIKeyMPWLLJCTHUROOF-UHFFFAOYSA-N
XLogP1.14
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one (CID 140912299) is 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(CC2CCN(CC(=O)N3CCOCC3)CC2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is MPWLLJCTHUROOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-22(2,3)16-20(27)25-10-8-24(9-11-25)17-19-4-6-23(7-5-19)18-21(28)26-12-14-29-15-13-26/h19H,4-18H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 408.59 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 140912299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).