3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)

C30H58N4O3 — CID 158422148

IUPAC3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)
SMILESCC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C10H20N2O.2C10H19NO/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;2*1-9(2)10(12)8-11-6-4-3-5-7-11/h9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3
InChIKeyHAPRDAKTIYWDQU-UHFFFAOYSA-N
MW522.82 g/mol
LogP3.85
Rot. Bonds9

About 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)

3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one) (PubChem CID 158422148) has the molecular formula C30H58N4O3 and a molecular weight of 522.82 g/mol. Its IUPAC name is 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one).

Molecular Properties

Compound Name3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)
PubChem CID158422148
Molecular FormulaC30H58N4O3
Molecular Weight522.82 g/mol
Exact Mass522.45
IUPAC Name3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)
SMILESCC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C10H20N2O.2C10H19NO/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;2*1-9(2)10(12)8-11-6-4-3-5-7-11/h9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3
InChIKeyHAPRDAKTIYWDQU-UHFFFAOYSA-N
XLogP3.85
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.82
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)?
The IUPAC name of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one) (CID 158422148) is 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one).
What is the SMILES notation for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)?
The canonical SMILES for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one) is CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCCCC1.CC(C)C(=O)CN1CCN(C)CC1.
What is the InChIKey of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)?
The InChIKey is HAPRDAKTIYWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.2C10H19NO/c1-9(2)10(13)8-12-6-4-11(3)5-7-12;2*1-9(2)10(12)8-11-6-4-3-5-7-11/h9H,4-8H2,1-3H3;2*9H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one)?
3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one) has a molecular weight of 522.82 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;bis(3-methyl-1-piperidin-1-ylbutan-2-one) is sourced from PubChem (CID 158422148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).