2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one

C12H20N4O — CID 176811378

IUPAC2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2cncn2C)CC1
InChIInChI=1S/C12H20N4O/c1-10(2)12(17)16-6-4-15(5-7-16)11-8-13-9-14(11)3/h8-10H,4-7H2,1-3H3
InChIKeyMYHHCKLPTKCMBV-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.72
Rot. Bonds2

About 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 176811378) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one
PubChem CID176811378
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2cncn2C)CC1
InChIInChI=1S/C12H20N4O/c1-10(2)12(17)16-6-4-15(5-7-16)11-8-13-9-14(11)3/h8-10H,4-7H2,1-3H3
InChIKeyMYHHCKLPTKCMBV-UHFFFAOYSA-N
XLogP0.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one (CID 176811378) is 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2cncn2C)CC1.
What is the InChIKey of 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MYHHCKLPTKCMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(2)12(17)16-6-4-15(5-7-16)11-8-13-9-14(11)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 236.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-methylimidazol-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 176811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).