1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one

C13H26N2O — CID 70698497

IUPAC1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](C)N(C)C[C@H]1C
InChIInChI=1S/C13H26N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyQSVVIHKUSYIAGZ-NWDGAFQWSA-N
MW226.36 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one

1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one (PubChem CID 70698497) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one
PubChem CID70698497
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](C)N(C)C[C@H]1C
InChIInChI=1S/C13H26N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyQSVVIHKUSYIAGZ-NWDGAFQWSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 205870
CID 205870
CID 205871
CID 205871
CID 205872
CID 205872
CID 3532020
CID 3532020
CID 11672950
CID 11672950
CID 44350045
CID 44350045
CID 44350089
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CID 43650152
CID 43650152

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one (CID 70698497) is 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](C)N(C)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one?
The InChIKey is QSVVIHKUSYIAGZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one?
1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 70698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).