1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one

C19H32N4O6 — CID 169159603

IUPAC1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one
SMILESCOCC(=O)N1CCN(C(=O)N2CCN(C(=O)COCC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H32N4O6/c1-15(2)16(24)12-29-14-18(26)21-6-10-23(11-7-21)19(27)22-8-4-20(5-9-22)17(25)13-28-3/h15H,4-14H2,1-3H3
InChIKeyXKOFEJDHJIABNP-UHFFFAOYSA-N
MW412.49 g/mol
LogP-0.72
Rot. Bonds7

About 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one

1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one (PubChem CID 169159603) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one
PubChem CID169159603
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one
SMILESCOCC(=O)N1CCN(C(=O)N2CCN(C(=O)COCC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H32N4O6/c1-15(2)16(24)12-29-14-18(26)21-6-10-23(11-7-21)19(27)22-8-4-20(5-9-22)17(25)13-28-3/h15H,4-14H2,1-3H3
InChIKeyXKOFEJDHJIABNP-UHFFFAOYSA-N
XLogP-0.72
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one (CID 169159603) is 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one is COCC(=O)N1CCN(C(=O)N2CCN(C(=O)COCC(=O)C(C)C)CC2)CC1.
What is the InChIKey of 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one?
The InChIKey is XKOFEJDHJIABNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-15(2)16(24)12-29-14-18(26)21-6-10-23(11-7-21)19(27)22-8-4-20(5-9-22)17(25)13-28-3/h15H,4-14H2,1-3H3.
What are the key properties of 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one?
1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one has a molecular weight of 412.49 g/mol, XLogP of -0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]piperazin-1-yl]-2-oxoethoxy]-3-methylbutan-2-one is sourced from PubChem (CID 169159603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).