1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one

C16H30N2O2 — CID 21027219

IUPAC1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)CN1CCN(C(=O)CCC)CC1
InChIInChI=1S/C16H30N2O2/c1-4-6-15(19)12-14(3)13-17-8-10-18(11-9-17)16(20)7-5-2/h14H,4-13H2,1-3H3
InChIKeyQOCJYIJCTNWEOX-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.33
Rot. Bonds8

About 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one

1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one (PubChem CID 21027219) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one
PubChem CID21027219
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)CN1CCN(C(=O)CCC)CC1
InChIInChI=1S/C16H30N2O2/c1-4-6-15(19)12-14(3)13-17-8-10-18(11-9-17)16(20)7-5-2/h14H,4-13H2,1-3H3
InChIKeyQOCJYIJCTNWEOX-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperazine, 1-methyl-4-(2-propylvaleryl)-
CID 211192
1-(4-Acetylpiperazin-1-yl)-4-methylpentan-1-one
CID 40233421
1,4-Bis(2-propylvaleryl)piperazine
CID 3030081
1-acetyl-N-(cyclohexylmethyl)-N-methylpiperidine-4-carboxamide
CID 39975101
1-(4-Acetylpiperazin-1-yl)-2-methylpentan-1-one
CID 42930402
2-Ethyl-1-[4-(2-ethylhexanoyl)piperazin-1-yl]hexan-1-one
CID 5061622
6-Methyl-1-[4-(6-methylheptanoyl)piperazin-1-yl]heptan-1-one
CID 20205534
1-(1-Acetylpiperidin-4-yl)-2-methylpropan-1-one
CID 57794552
1-(4-Acetylpiperidin-1-yl)-2-(dimethylamino)ethanone
CID 57941162
1-(4-Acetylpiperazin-1-yl)-4-methylpentan-3-one
CID 57993047
1-(1-Acetylpiperidin-4-yl)-3-methylbutan-1-one
CID 58170190
1-(1-Acetylpiperidin-4-yl)propan-1-one
CID 58356147

Frequently Asked Questions

What is the IUPAC name of 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one?
The IUPAC name of 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one (CID 21027219) is 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one?
The canonical SMILES for 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one is CCCC(=O)CC(C)CN1CCN(C(=O)CCC)CC1.
What is the InChIKey of 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one?
The InChIKey is QOCJYIJCTNWEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-4-6-15(19)12-14(3)13-17-8-10-18(11-9-17)16(20)7-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one?
1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one has a molecular weight of 282.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butanoylpiperazin-1-yl)-2-methylheptan-4-one is sourced from PubChem (CID 21027219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).