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

C21H38N4O3 — CID 140912228

IUPAC3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25/h18H,4-17H2,1-3H3
InChIKeySKMUXYDSFWNCHE-UHFFFAOYSA-N
MW394.56 g/mol
LogP0.89
Rot. Bonds4

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

3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 140912228) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
PubChem CID140912228
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25/h18H,4-17H2,1-3H3
InChIKeySKMUXYDSFWNCHE-UHFFFAOYSA-N
XLogP0.89
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.89
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-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one (CID 140912228) is 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(N2CCN(CC(=O)N3CCOCC3)CC2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is SKMUXYDSFWNCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-21(2,3)16-19(26)24-6-4-18(5-7-24)23-10-8-22(9-11-23)17-20(27)25-12-14-28-15-13-25/h18H,4-17H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 394.56 g/mol, XLogP of 0.89, 4 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-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 140912228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).