ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one

C22H40N4O6 — CID 169159193

IUPACethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one
SMILESCC.CCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)C)CC2)CC1
InChIInChI=1S/C20H34N4O6.C2H6/c1-4-17(25)13-29-14-18(26)21-5-9-23(10-6-21)20(28)24-11-7-22(8-12-24)19(27)15-30-16(2)3;1-2/h16H,4-15H2,1-3H3;1-2H3
InChIKeyXKJVYGMLIGUXFK-UHFFFAOYSA-N
MW456.58 g/mol
LogP0.84
Rot. Bonds8

About ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one

ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one (PubChem CID 169159193) has the molecular formula C22H40N4O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one.

Molecular Properties

Compound Nameethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one
PubChem CID169159193
Molecular FormulaC22H40N4O6
Molecular Weight456.58 g/mol
Exact Mass456.29
IUPAC Nameethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one
SMILESCC.CCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)C)CC2)CC1
InChIInChI=1S/C20H34N4O6.C2H6/c1-4-17(25)13-29-14-18(26)21-5-9-23(10-6-21)20(28)24-11-7-22(8-12-24)19(27)15-30-16(2)3;1-2/h16H,4-15H2,1-3H3;1-2H3
InChIKeyXKJVYGMLIGUXFK-UHFFFAOYSA-N
XLogP0.84
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one?
The IUPAC name of ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one (CID 169159193) is ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one.
What is the SMILES notation for ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one?
The canonical SMILES for ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one is CC.CCC(=O)COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COC(C)C)CC2)CC1.
What is the InChIKey of ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one?
The InChIKey is XKJVYGMLIGUXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O6.C2H6/c1-4-17(25)13-29-14-18(26)21-5-9-23(10-6-21)20(28)24-11-7-22(8-12-24)19(27)15-30-16(2)3;1-2/h16H,4-15H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one?
ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one has a molecular weight of 456.58 g/mol, XLogP of 0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-oxo-2-[4-[4-(2-propan-2-yloxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]ethoxy]butan-2-one is sourced from PubChem (CID 169159193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).