1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one

C12H20N4O2 — CID 129000377

IUPAC1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(C)C(c2ncc[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-15-6-7-16(11(17)3-8-18-2)9-10(15)12-13-4-5-14-12/h4-5,10H,3,6-9H2,1-2H3,(H,13,14)
InChIKeyTYTKSJAXQNBCFI-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.26
Rot. Bonds4

About 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one

1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 129000377) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one
PubChem CID129000377
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(C)C(c2ncc[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-15-6-7-16(11(17)3-8-18-2)9-10(15)12-13-4-5-14-12/h4-5,10H,3,6-9H2,1-2H3,(H,13,14)
InChIKeyTYTKSJAXQNBCFI-UHFFFAOYSA-N
XLogP0.26
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one (CID 129000377) is 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(C)C(c2ncc[nH]2)C1.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is TYTKSJAXQNBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15-6-7-16(11(17)3-8-18-2)9-10(15)12-13-4-5-14-12/h4-5,10H,3,6-9H2,1-2H3,(H,13,14).
What are the key properties of 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one?
1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 129000377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).