2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile

C16H29N3O3 — CID 18760484

IUPAC2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile
SMILESCCC1(CC)C(=O)N(CCO)CC(C)(C)N1OC(C)(C)C#N
InChIInChI=1S/C16H29N3O3/c1-7-16(8-2)13(21)18(9-10-20)12-14(3,4)19(16)22-15(5,6)11-17/h20H,7-10,12H2,1-6H3
InChIKeySPXJPAPOMQYVPI-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.69
Rot. Bonds6

About 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile

2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile (PubChem CID 18760484) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile
PubChem CID18760484
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile
SMILESCCC1(CC)C(=O)N(CCO)CC(C)(C)N1OC(C)(C)C#N
InChIInChI=1S/C16H29N3O3/c1-7-16(8-2)13(21)18(9-10-20)12-14(3,4)19(16)22-15(5,6)11-17/h20H,7-10,12H2,1-6H3
InChIKeySPXJPAPOMQYVPI-UHFFFAOYSA-N
XLogP1.69
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile?
The IUPAC name of 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile (CID 18760484) is 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile.
What is the SMILES notation for 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile?
The canonical SMILES for 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile is CCC1(CC)C(=O)N(CCO)CC(C)(C)N1OC(C)(C)C#N.
What is the InChIKey of 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile?
The InChIKey is SPXJPAPOMQYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-7-16(8-2)13(21)18(9-10-20)12-14(3,4)19(16)22-15(5,6)11-17/h20H,7-10,12H2,1-6H3.
What are the key properties of 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile?
2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile has a molecular weight of 311.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethyl-4-(2-hydroxyethyl)-6,6-dimethyl-3-oxopiperazin-1-yl]oxy-2-methylpropanenitrile is sourced from PubChem (CID 18760484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).