4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

C12H25N3O — CID 114536826

IUPAC4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCNCCCC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-10-8-15(9-11(2)14(10)4)12(16)6-5-7-13-3/h10-11,13H,5-9H2,1-4H3
InChIKeyHIVGDMQDKAWWSZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.54
Rot. Bonds4

About 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 114536826) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID114536826
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCNCCCC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-10-8-15(9-11(2)14(10)4)12(16)6-5-7-13-3/h10-11,13H,5-9H2,1-4H3
InChIKeyHIVGDMQDKAWWSZ-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 114536826) is 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is CNCCCC(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is HIVGDMQDKAWWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10-8-15(9-11(2)14(10)4)12(16)6-5-7-13-3/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 114536826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).