methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate

C13H22N4O3 — CID 117225270

IUPACmethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(C)c1CCN1CCN(C)CC1
InChIInChI=1S/C13H22N4O3/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)20-3)14-13(19)16(10)2/h4-9H2,1-3H3,(H,14,19)
InChIKeyTWKGPECKDGJJHJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.71
Rot. Bonds4

About methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate

methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate (PubChem CID 117225270) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate
PubChem CID117225270
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(C)c1CCN1CCN(C)CC1
InChIInChI=1S/C13H22N4O3/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)20-3)14-13(19)16(10)2/h4-9H2,1-3H3,(H,14,19)
InChIKeyTWKGPECKDGJJHJ-UHFFFAOYSA-N
XLogP-0.71
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate (CID 117225270) is methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=O)n(C)c1CCN1CCN(C)CC1.
What is the InChIKey of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate?
The InChIKey is TWKGPECKDGJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)20-3)14-13(19)16(10)2/h4-9H2,1-3H3,(H,14,19).
What are the key properties of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate?
methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate has a molecular weight of 282.34 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).