1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one

C13H22N4O — CID 119564391

IUPAC1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one
SMILESCC1CN(C(=O)CCCn2ccnc2)CC(C)N1
InChIInChI=1S/C13H22N4O/c1-11-8-17(9-12(2)15-11)13(18)4-3-6-16-7-5-14-10-16/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3
InChIKeyUXQAREXGBXBHKC-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.87
Rot. Bonds4

About 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one

1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one (PubChem CID 119564391) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one
PubChem CID119564391
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one
SMILESCC1CN(C(=O)CCCn2ccnc2)CC(C)N1
InChIInChI=1S/C13H22N4O/c1-11-8-17(9-12(2)15-11)13(18)4-3-6-16-7-5-14-10-16/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3
InChIKeyUXQAREXGBXBHKC-UHFFFAOYSA-N
XLogP0.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one (CID 119564391) is 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one is CC1CN(C(=O)CCCn2ccnc2)CC(C)N1.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one?
The InChIKey is UXQAREXGBXBHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11-8-17(9-12(2)15-11)13(18)4-3-6-16-7-5-14-10-16/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one?
1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one has a molecular weight of 250.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 119564391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).