3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one

C12H20N4O — CID 82510754

IUPAC3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
SMILESCc1nccn1C(C)CC(=O)N1CCNCC1
InChIInChI=1S/C12H20N4O/c1-10(16-8-5-14-11(16)2)9-12(17)15-6-3-13-4-7-15/h5,8,10,13H,3-4,6-7,9H2,1-2H3
InChIKeyLWFSQMHXJKNFEC-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.57
Rot. Bonds3

About 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one

3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one (PubChem CID 82510754) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
PubChem CID82510754
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
SMILESCc1nccn1C(C)CC(=O)N1CCNCC1
InChIInChI=1S/C12H20N4O/c1-10(16-8-5-14-11(16)2)9-12(17)15-6-3-13-4-7-15/h5,8,10,13H,3-4,6-7,9H2,1-2H3
InChIKeyLWFSQMHXJKNFEC-UHFFFAOYSA-N
XLogP0.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 95851745
3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 110244178
2,3-dimethyl-7-[(3S)-3-(2-methylimidazol-1-yl)butanoyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95136861
(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 97189671
(3R)-3-(2-methylimidazol-1-yl)butanoate
CID 6940829
(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158473
4-[(3R)-3-(2-methylimidazol-1-yl)butanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 96574232
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 125176819
2-(2-ethylimidazol-1-yl)-1-piperazin-1-ylpropan-1-one
CID 61404917
3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 10583332
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one (CID 82510754) is 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one is Cc1nccn1C(C)CC(=O)N1CCNCC1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one?
The InChIKey is LWFSQMHXJKNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(16-8-5-14-11(16)2)9-12(17)15-6-3-13-4-7-15/h5,8,10,13H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one?
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one has a molecular weight of 236.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 82510754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).