3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one

C16H31N3O — CID 66203790

IUPAC3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
SMILESCC(CC(=O)N1CC(N2CCNCC2)C1)CC(C)(C)C
InChIInChI=1S/C16H31N3O/c1-13(10-16(2,3)4)9-15(20)19-11-14(12-19)18-7-5-17-6-8-18/h13-14,17H,5-12H2,1-4H3
InChIKeyMUUQCAGTOZRZTG-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.56
Rot. Bonds4

About 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one

3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one (PubChem CID 66203790) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
PubChem CID66203790
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
SMILESCC(CC(=O)N1CC(N2CCNCC2)C1)CC(C)(C)C
InChIInChI=1S/C16H31N3O/c1-13(10-16(2,3)4)9-15(20)19-11-14(12-19)18-7-5-17-6-8-18/h13-14,17H,5-12H2,1-4H3
InChIKeyMUUQCAGTOZRZTG-UHFFFAOYSA-N
XLogP1.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclopentyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 89273597
3,6-Diazabicyclo[3.1.1]heptan-3-yl-(2,2-dimethylcyclopropyl)methanone
CID 89273615
cyclopentyl-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 97404071
3,3-Dimethyl-4-(piperidin-4-yl)azetidin-2-one
CID 119056935
1-[4-(2-Amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 3890162
(2-(Aminomethyl)-3-methylpiperidin-1-yl)(cyclobutyl)methanone
CID 64021106
(2S)-N-pentyl-N-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 95358742
(4S)-N-[(1-ethylcyclobutyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
CID 125447972
(4S)-4-(4-methylpiperazin-1-yl)-N-[[1-(2-methylpropyl)cyclobutyl]methyl]pentanamide
CID 164637520
3,5,5-trimethyl-N-[6-(trifluoromethyl)piperidin-3-yl]hexanamide
CID 82794139
3,3-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 105567310
1-(2-methylpropyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclobutane-1-carboxamide
CID 120810627

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one (CID 66203790) is 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one is CC(CC(=O)N1CC(N2CCNCC2)C1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one?
The InChIKey is MUUQCAGTOZRZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-13(10-16(2,3)4)9-15(20)19-11-14(12-19)18-7-5-17-6-8-18/h13-14,17H,5-12H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one?
3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one is sourced from PubChem (CID 66203790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).