ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one

C16H33N3O2 — CID 169190267

IUPACethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one
SMILESCC.CCC(=O)CCCCN1CCN(C(=O)CNC)CC1
InChIInChI=1S/C14H27N3O2.C2H6/c1-3-13(18)6-4-5-7-16-8-10-17(11-9-16)14(19)12-15-2;1-2/h15H,3-12H2,1-2H3;1-2H3
InChIKeyFTZJQJWRKZNZFD-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.53
Rot. Bonds8

About ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one

ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one (PubChem CID 169190267) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one.

Molecular Properties

Compound Nameethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one
PubChem CID169190267
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Nameethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one
SMILESCC.CCC(=O)CCCCN1CCN(C(=O)CNC)CC1
InChIInChI=1S/C14H27N3O2.C2H6/c1-3-13(18)6-4-5-7-16-8-10-17(11-9-16)14(19)12-15-2;1-2/h15H,3-12H2,1-2H3;1-2H3
InChIKeyFTZJQJWRKZNZFD-UHFFFAOYSA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylpiperazin-1-yl)-2-(methylamino)ethanone
CID 24706244
1-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704458
1-[4-(2-fluoroethyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 121201948
6-[4-(2-methylpropyl)piperazin-1-yl]hexan-3-one
CID 106801418
2-methyl-8-[4-(3-methylbutanoyl)piperazin-1-yl]octan-4-one
CID 159943542
8-[4-[[4-(methylaminomethyl)phenyl]methyl]piperazin-1-yl]octan-3-one
CID 176978587
1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 119869077
6-piperidin-1-ylhexan-3-one;hydrochloride
CID 175565932
ethane;1-(4-methylpiperazin-1-yl)hexane-1,4-dione
CID 176683530
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
CID 146645130

Frequently Asked Questions

What is the IUPAC name of ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one?
The IUPAC name of ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one (CID 169190267) is ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one.
What is the SMILES notation for ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one?
The canonical SMILES for ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one is CC.CCC(=O)CCCCN1CCN(C(=O)CNC)CC1.
What is the InChIKey of ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one?
The InChIKey is FTZJQJWRKZNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2.C2H6/c1-3-13(18)6-4-5-7-16-8-10-17(11-9-16)14(19)12-15-2;1-2/h15H,3-12H2,1-2H3;1-2H3.
What are the key properties of ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one?
ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one has a molecular weight of 299.46 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one is sourced from PubChem (CID 169190267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).